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| author | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
|---|---|---|
| committer | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
| commit | e0c6872cf40896c7be36b11dcc744620f10adf1d (patch) | |
| tree | 60335e10d2f4354b0674ec22d7b53f0f8abee672 /macros/latex/contrib/modiagram | |
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| -rw-r--r-- | macros/latex/contrib/modiagram/README | 30 | ||||
| -rw-r--r-- | macros/latex/contrib/modiagram/modiagram.sty | 2090 | ||||
| -rw-r--r-- | macros/latex/contrib/modiagram/modiagram_en.pdf | bin | 0 -> 618728 bytes | |||
| -rw-r--r-- | macros/latex/contrib/modiagram/modiagram_en.tex | 1282 |
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diff --git a/macros/latex/contrib/modiagram/README b/macros/latex/contrib/modiagram/README new file mode 100644 index 0000000000..31c6a50b81 --- /dev/null +++ b/macros/latex/contrib/modiagram/README @@ -0,0 +1,30 @@ +-------------------------------------------------------------------------- +the MODIAGRAM package 2015/09/23 v0.2g + + easy creation of molecular orbital diagrams + +-------------------------------------------------------------------------- +Clemens Niederberger +Web: https://www.bitbucket.org/cgnieder/modiagram +E-Mail: contact@mychemistry.eu +-------------------------------------------------------------------------- +If you have any ideas, questions, suggestions or bugs to report, please +feel free to contact me. +-------------------------------------------------------------------------- +Copyright 2011--2015 Clemens Niederberger + +This work may be distributed and/or modified under the +conditions of the LaTeX Project Public License, either version 1.3 +of this license or (at your option) any later version. +The latest version of this license is in + http://www.latex-project.org/lppl.txt +and version 1.3 or later is part of all distributions of LaTeX +version 2005/12/01 or later. + +This work has the LPPL maintenance status `maintained'. + +The Current Maintainer of this work is Clemens Niederberger. + +This work consists of the files modiagram.sty, modiagram_en.tex, +README and the derived file modiagram_en.pdf. +-------------------------------------------------------------------------- diff --git a/macros/latex/contrib/modiagram/modiagram.sty b/macros/latex/contrib/modiagram/modiagram.sty new file mode 100644 index 0000000000..b240da4c61 --- /dev/null +++ b/macros/latex/contrib/modiagram/modiagram.sty @@ -0,0 +1,2090 @@ +% -------------------------------------------------------------------------- +% the MODIAGRAM package +% +% easy creation of molecular orbital diagrams +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% Web: https://www.bitbucket.org/cgnieder/modiagram +% E-Mail: contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011--2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% +% This work consists of the files modiagram.sty, modiagram_en.tex, +% README and the derived file modiagram_en.pdf. +% -------------------------------------------------------------------------- +\RequirePackage{ expl3 , xparse , l3keys2e , tikz , chemgreek } +\usetikzlibrary{calc,arrows} +\ProvidesExplPackage + {modiagram} + {2015/09/23} + {0.2g} + {easy creation of molecular orbital diagrams} + +% --------------------------------------------------------------------------- % +% error messages +\msg_set:nnn { MOdiagram } { missing-atom } + { + You~need~to~specify~the~left~and~right~atom~first~before~you~can~use~ + \token_to_str:N \molecule \c_space_tl \msg_line_context: . + } + +\msg_set:nnn { MOdiagram } { missing-AO } + { + You~need~to~specify~both~#2~AOs~first~before~you~can~use~ + #1~ \msg_line_context: . + } + +\msg_set:nnn { MOdiagram } { electron-placement } + { + The~value~for~the~electron~placement~must~be~between~0~and~1~ + \msg_line_context: . + } + +% --------------------------------------------------------------------------- % +% temporary variables +\tl_new:N \l__MOdiagram_tmpa_tl +\tl_new:N \l__MOdiagram_tmpb_tl +\dim_new:N \l__MOdiagram_tmpa_dim +\fp_new:N \l__MOdiagram_tmpa_fp + +% --------------------------------------------------------------------------- % +% variants of expl3 kernel commands: +\cs_generate_variant:Nn \str_case:nnF { V } +\cs_generate_variant:Nn \dim_compare:nNnTF { cNc } + +% --------------------------------------------------------------------------- % +% main environment +\NewDocumentEnvironment { MOdiagram } { o g } + { + \cs_set_eq:NN \atom \__MOdiagram_atom: + \cs_set_eq:NN \molecule \__MOdiagram_molecule: + \cs_set_eq:NN \AO \__MOdiagram_arbitrary_AO: + \cs_set_eq:NN \EnergyAxis \__MOdiagram_EnergyAxis: + \dim_gzero:N \g__MOdiagram_min_energy_dim + \dim_gzero:N \g__MOdiagram_max_energy_dim + \int_gzero:N \g__MOdiagram_AO_name_int + \IfNoValueF { #1 } { \keys_set:nn { MOdiagram / diagram } { #1 } } + \__MOdiagram_set_labels: + \__MOdiagram_tikzpicture:n { } + \char_set_catcode_letter:N \: + \char_set_catcode_other:N \; + } + { + \bool_if:NT \l__MOdiagram_names_bool + { + \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl } + at + ( + \l__MOdiagram_left_atom_position_dim , + \g__MOdiagram_min_energy_dim - 1cm + ) + { \tl_use:N \l__MOdiagram_atom_left_name_tl } ; + \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl } + at + ( + \l__MOdiagram_molecule_position_dim , + \g__MOdiagram_min_energy_dim - 1cm + ) + { \tl_use:N \l__MOdiagram_molecule_name_tl } ; + \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl } + at + ( + \l__MOdiagram_left_atom_position_dim + + \l__MOdiagram_inter_atom_distance_dim , + \g__MOdiagram_min_energy_dim - 1cm + ) + { \tl_use:N \l__MOdiagram_atom_right_name_tl } ; + } + \endtikzpicture + } + +\bool_new:N \l__MOdiagram_AO_square_bool +\bool_new:N \l__MOdiagram_AO_round_bool +\bool_new:N \l__MOdiagram_AO_circle_bool +\bool_new:N \l__MOdiagram_AO_fancy_bool +\bool_new:N \l__MOdiagram_AO_labels_bool +\bool_new:N \l__MOdiagram_names_bool + +\tl_new:N \l__MOdiagram_names_style_tl +\tl_set:Nn \l__MOdiagram_names_style_tl { anchor=base } + +\tl_new:N \l__MOdiagram_lines_tl +\tl_set:Nn \l__MOdiagram_lines_tl { dotted } + +\tl_new:N \l__MOdiagram_orbital_label_fontsize_tl +\tl_new:N \l__MOdiagram_orbital_label_style_tl + +\dim_new:N \l__MOdiagram_AO_width_dim +\dim_set:Nn \l__MOdiagram_AO_width_dim { 10pt } + +\tl_new:N \l__MOdiagram_AO_up_electron_tl +\tl_set:Nn \l__MOdiagram_AO_up_electron_tl { .4 } +\tl_new:N \l__MOdiagram_AO_down_electron_tl +\tl_set:Nn \l__MOdiagram_AO_down_electron_tl { .6 } + +\dim_new:N \l__MOdiagram_left_atom_position_dim +\dim_set:Nn \l__MOdiagram_left_atom_position_dim { 1cm } +\dim_new:N \l__MOdiagram_inter_atom_distance_dim +\dim_set:Nn \l__MOdiagram_inter_atom_distance_dim { 4cm } +\dim_new:N \l__MOdiagram_molecule_position_dim + +\dim_new:N \g__MOdiagram_min_energy_dim +\dim_new:N \g__MOdiagram_max_energy_dim + +\dim_new:N \l__MOdiagram_energy_gain_dim +\dim_new:N \l__MOdiagram_energy_loss_dim + +% detect lowest and highest orbital so we can draw the appropriate energy axis: +\cs_new_protected:Npn \__MOdiagram_energy_range:N #1 + { + \dim_set:Nn \l__MOdiagram_tmpa_dim { #1 } + \dim_compare:nT { \l__MOdiagram_tmpa_dim < \g__MOdiagram_min_energy_dim } + { \dim_gset_eq:NN \g__MOdiagram_min_energy_dim \l__MOdiagram_tmpa_dim } + \dim_compare:nT { \l__MOdiagram_tmpa_dim > \g__MOdiagram_max_energy_dim } + { \dim_gset_eq:NN \g__MOdiagram_max_energy_dim \l__MOdiagram_tmpa_dim } + } +\cs_generate_variant:Nn \__MOdiagram_energy_range:N { n } + +% split energy levels for creating the MO; we need to detect wether the left +% or the right AO is the lower or higher one, respectively +\cs_new_protected:Npn \__MOdiagram_split_energy:NNN #1#2#3 + { + \dim_compare:cNcTF + { l__MOdiagram_atom_left_#1_dim } < { l__MOdiagram_atom_right_#1_dim } + { + \dim_set_eq:Nc \l__MOdiagram_energy_gain_dim + { l__MOdiagram_atom_left_#1_dim } + \dim_sub:Nn \l__MOdiagram_energy_gain_dim { #2 } + \dim_set_eq:Nc \l__MOdiagram_energy_loss_dim + { l__MOdiagram_atom_right_#1_dim } + \dim_add:Nn \l__MOdiagram_energy_loss_dim { #3 } + } + { + \dim_set_eq:Nc \l__MOdiagram_energy_gain_dim + { l__MOdiagram_atom_right_#1_dim } + \dim_sub:Nn \l__MOdiagram_energy_gain_dim { #2 } + \dim_set_eq:Nc \l__MOdiagram_energy_loss_dim + { l__MOdiagram_atom_left_#1_dim } + \dim_add:Nn \l__MOdiagram_energy_loss_dim { #3 } + } + } +\cs_generate_variant:Nn \__MOdiagram_split_energy:NNN { nNN } + +% position the spin-up/spin-down el: +\cs_new_protected:Npn \__MOdiagram_AO_place_electron:nn #1#2 + { + \fp_compare:nNnT { #2 } < { 0 } + { \msg_error:nn { MOdiagram } { electron-placement } } + \fp_compare:nNnT { abs( #2 ) } > { 1 } + { \msg_error:nn { MOdiagram } { electron-placement } } + \bool_if:nTF { #1 } + { \tl_set:Nn \l__MOdiagram_AO_down_electron_tl { #2 } } + { \tl_set:Nn \l__MOdiagram_AO_up_electron_tl { #2 } } + } +\cs_generate_variant:Nn \__MOdiagram_AO_place_electron:nn { nx } + +\cs_new_protected:Npn \__MOdiagram_AO_place_electrons:n #1 + { + \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * ( 1 - #1 ) } + \__MOdiagram_AO_place_electron:nx { 0 } { \fp_to_tl:N \l__MOdiagram_tmpa_fp } + \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * ( 1 + #1 ) } + \__MOdiagram_AO_place_electron:nx { 1 } { \fp_to_tl:N \l__MOdiagram_tmpa_fp } + } + +% place the right atom +\cs_new_protected:Npn \__MOdiagram_molecule_position:n #1 + { + \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * \dim_to_fp:n {#1} } + \dim_set:Nn \l__MOdiagram_molecule_position_dim + { \fp_to_dim:N \l__MOdiagram_tmpa_fp + \l__MOdiagram_left_atom_position_dim } + } +\cs_generate_variant:Nn \__MOdiagram_molecule_position:n { f } + +\__MOdiagram_molecule_position:f + { \dim_use:N \l__MOdiagram_inter_atom_distance_dim } + +% set up keys for the environment +\keys_define:nn { MOdiagram / diagram } + { + style .choice: , + style / plain .code:n = + { + \bool_set_false:N \l__MOdiagram_AO_square_bool + \bool_set_false:N \l__MOdiagram_AO_round_bool + \bool_set_false:N \l__MOdiagram_AO_circle_bool + \bool_set_false:N \l__MOdiagram_AO_fancy_bool + \tl_set:Nn \l__MOdiagram_lines_tl { dotted } + } , + style / square .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_square_bool + \bool_set_false:N \l__MOdiagram_AO_round_bool + \bool_set_false:N \l__MOdiagram_AO_circle_bool + \bool_set_false:N \l__MOdiagram_AO_fancy_bool + \tl_set:Nn \l__MOdiagram_lines_tl { gray } + } , + style / circle .code:n = + { + \bool_set_false:N \l__MOdiagram_AO_square_bool + \bool_set_false:N \l__MOdiagram_AO_round_bool + \bool_set_true:N \l__MOdiagram_AO_circle_bool + \bool_set_false:N \l__MOdiagram_AO_fancy_bool + \tl_set:Nn \l__MOdiagram_lines_tl { gray } + } , + style / round .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_square_bool + \bool_set_true:N \l__MOdiagram_AO_round_bool + \bool_set_false:N \l__MOdiagram_AO_circle_bool + \bool_set_false:N \l__MOdiagram_AO_fancy_bool + \tl_set:Nn \l__MOdiagram_lines_tl { gray } + } , + style / fancy .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_square_bool + \bool_set_true:N \l__MOdiagram_AO_round_bool + \bool_set_false:N \l__MOdiagram_AO_circle_bool + \bool_set_true:N \l__MOdiagram_AO_fancy_bool + \tl_set:Nn \l__MOdiagram_lines_tl { densely~dashed } + } , + lines .tl_set:N = \l__MOdiagram_lines_tl , + distance .code:n = + { + \dim_set:Nn \l__MOdiagram_inter_atom_distance_dim { #1 } + \__MOdiagram_molecule_position:n { #1 } + } , + AO-width .tl_set:N = \l__MOdiagram_AO_width_dim , + up-el-pos .code:n = \__MOdiagram_AO_place_electron:nn { 0 } { #1 } , + down-el-pos .code:n = \__MOdiagram_AO_place_electron:nn { 1 } { #1 } , + el-sep .code:n = \__MOdiagram_AO_place_electrons:n { #1 } , + labels .bool_set:N = \l__MOdiagram_AO_labels_bool , + names .bool_set:N = \l__MOdiagram_names_bool , + names-style .tl_set:N = \l__MOdiagram_names_style_tl , + names-style-add .code:n = + { \tl_put_right:Nn \l__MOdiagram_names_style_tl { , #1 } } , + labels-fs .tl_set:N = \l__MOdiagram_orbital_label_fontsize_tl , + labels-style .tl_set:N = \l__MOdiagram_orbital_label_style_tl + } + +\ProcessKeysOptions { MOdiagram / diagram } + +% --------------------------------------------------------------------------- % +% setup command +\NewDocumentCommand \MOsetup { m } + { \keys_set:nn { MOdiagram / diagram } { #1 } } + +% --------------------------------------------------------------------------- % +% draw AOs +\tl_new:N \l__MOdiagram_atom_left_name_tl +\tl_new:N \l__MOdiagram_atom_right_name_tl + +\bool_new:N \l__MOdiagram_left_atom_placed_bool +\bool_set_false:N \l__MOdiagram_left_atom_placed_bool +\bool_new:N \l__MOdiagram_right_atom_placed_bool +\bool_set_false:N \l__MOdiagram_right_atom_placed_bool + +\NewDocumentCommand \__MOdiagram_atom: { o m m } + { + \__MOdiagram_atom_disable: + \keys_set:nn { MOdiagram / atom } { position = #2 } + \keys_set:nn { MOdiagram / atom } { #3 } + \bool_if:NTF \l__MOdiagram_atom_left_bool + { \bool_set_true:N \l__MOdiagram_left_atom_placed_bool } + { \bool_set_true:N \l__MOdiagram_right_atom_placed_bool } + \IfNoValueF { #1 } + { + \bool_if:NTF \l__MOdiagram_atom_left_bool + { \tl_set:Nn \l__MOdiagram_atom_left_name_tl { #1 } } + { \tl_set:Nn \l__MOdiagram_atom_right_name_tl { #1 } } + } + \__MOdiagram_one_s: + \__MOdiagram_two_s: + \__MOdiagram_two_p: +% \__MOdiagram_three_s: +% \__MOdiagram_three_p: +% \__MOdiagram_four_s: + } + +\bool_new:N \l__MOdiagram_atom_left_bool + +% is \atom placed left or right? +\keys_define:nn { MOdiagram / atom } + { + position .choice: , + position / left .code:n = + { \bool_set_true:N \l__MOdiagram_atom_left_bool } , + position / right .code:n = + { \bool_set_false:N \l__MOdiagram_atom_left_bool } + } + +\dim_new:N \l__MOdiagram_atom_xshift_dim + +% these are going to be our `arguments' for the \atom command: +\keys_define:nn { MOdiagram / atom } + { + 1s .code:n = { \__MOdiagram_one_s_set:n { #1 } } , + 1s .default:n = { 0 ; pair } , + 2s .code:n = { \__MOdiagram_two_s_set:n { #1 } } , + 2s .default:n = { 2 ; pair } , + 2p .code:n = { \__MOdiagram_two_p_set:n { #1 } } , + 2p .default:n = { 5 ; pair , pair , pair } , + color .code:n = { \__MOdiagram_electron_color_set:n { #1 } } , + label .code:n = { \__MOdiagram_orbital_label_set:n { #1 } } , + up-el-pos .code:n = { \__MOdiagram_electron_up_set:n { #1 } } , + down-el-pos .code:n = { \__MOdiagram_electron_down_set:n { #1 } } + } + +% --------------------------------------------------------------------------- % +% 1s orbital +\dim_new:N \l__MOdiagram_atom_one_s_dim +\dim_new:N \l__MOdiagram_atom_left_one_s_dim +\dim_new:N \l__MOdiagram_atom_right_one_s_dim + +\tl_new:N \l__MOdiagram_AO_one_s_electron_tl + +\bool_new:N \l__MOdiagram_atom_one_s_bool +\bool_new:N \l__MOdiagram_one_s_left_bool +\bool_set_false:N \l__MOdiagram_one_s_left_bool +\bool_new:N \l__MOdiagram_one_s_right_bool +\bool_set_false:N \l__MOdiagram_one_s_right_bool + +% read 1s argument +\cs_new_protected:Npn \__MOdiagram_one_s_set:n #1 + { + \bool_set_true:N \l__MOdiagram_atom_one_s_bool + \tl_if_in:onTF { #1 } { ; } + { \__MOdiagram_one_s_set_aux:n #1 \q_stop } + { + \tl_clear:N \l__MOdiagram_AO_one_s_electron_tl + \tl_if_blank:nTF { #1 } + { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { 0 cm } } + { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { #1 cm } } + } + } + +\cs_new_protected:Npn \__MOdiagram_one_s_set_aux:n #1;#2 \q_stop + { + \tl_if_blank:nTF { #1 } + { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { 0 cm } } + { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { #1 cm } } + \tl_set:Nn \l__MOdiagram_AO_one_s_electron_tl { #2 } + } + +% display 1s orbital +\cs_new_protected:Npn \__MOdiagram_one_s: + { + \bool_if:NT \l__MOdiagram_atom_one_s_bool + { + \bool_if:NTF \l__MOdiagram_atom_left_bool + { + \dim_set_eq:NN + \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_left_atom_position_dim + \dim_set_eq:NN + \l__MOdiagram_atom_left_one_s_dim + \l__MOdiagram_atom_one_s_dim + \bool_set_true:N \l__MOdiagram_one_s_left_bool + } + { + \dim_set:Nn \l__MOdiagram_atom_xshift_dim + { + \l__MOdiagram_left_atom_position_dim + + \l__MOdiagram_inter_atom_distance_dim + } + \dim_set_eq:NN + \l__MOdiagram_atom_right_one_s_dim + \l__MOdiagram_atom_one_s_dim + \bool_set_true:N \l__MOdiagram_one_s_right_bool + } + \__MOdiagram_energy_range:N \l__MOdiagram_atom_one_s_dim + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (1s + \bool_if:NTF \l__MOdiagram_atom_left_bool + { left } + { right } + ) + at ( \l__MOdiagram_atom_xshift_dim , \l__MOdiagram_atom_one_s_dim ) + { + \bool_if:NTF \l__MOdiagram_atom_left_bool + { + \__MOdiagram_get_electron_color:n { 1sleft } + \__MOdiagram_get_electron_up:n { 1sleft } + \__MOdiagram_get_electron_down:n { 1sleft } + } + { + \__MOdiagram_get_electron_color:n { 1sright } + \__MOdiagram_get_electron_up:n { 1sright } + \__MOdiagram_get_electron_down:n { 1sright } + } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_AO_one_s_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \bool_if:NTF \l__MOdiagram_atom_left_bool + { \__MOdiagram_get_orbital_label:n { 1s left } } + { \__MOdiagram_get_orbital_label:n { 1s right } } + } + } + +% --------------------------------------------------------------------------- % +% 2s orbital +\dim_new:N \l__MOdiagram_atom_two_s_dim +\dim_new:N \l__MOdiagram_atom_left_two_s_dim +\dim_new:N \l__MOdiagram_atom_right_two_s_dim + +\tl_new:N \l__MOdiagram_AO_two_s_electron_tl + +\bool_new:N \l__MOdiagram_atom_two_s_bool +\bool_new:N \l__MOdiagram_two_s_left_bool +\bool_set_false:N \l__MOdiagram_two_s_left_bool +\bool_new:N \l__MOdiagram_two_s_right_bool +\bool_set_false:N \l__MOdiagram_two_s_right_bool + +% read 2s argument +\cs_new_protected:Npn \__MOdiagram_two_s_set:n #1 + { + \bool_set_true:N \l__MOdiagram_atom_two_s_bool + \tl_if_in:onTF { #1 } { ; } + { \__MOdiagram_two_s_set_aux:n #1 \q_stop } + { + \tl_clear:N \l__MOdiagram_AO_two_s_electron_tl + \tl_if_blank:nTF { #1 } + { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { 2 cm } } + { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { #1 cm } } + } + } + +\cs_new_protected:Npn \__MOdiagram_two_s_set_aux:n #1;#2 \q_stop + { + \tl_if_blank:nTF { #1 } + { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { 2 cm } } + { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { #1 cm } } + \tl_set:Nn \l__MOdiagram_AO_two_s_electron_tl { #2 } + } + +% display 2s orbital +\cs_new_protected:Npn \__MOdiagram_two_s: + { + \bool_if:NT \l__MOdiagram_atom_two_s_bool + { + \bool_if:NTF \l__MOdiagram_atom_left_bool + { + \dim_set_eq:NN + \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_left_atom_position_dim + \dim_set_eq:NN + \l__MOdiagram_atom_left_two_s_dim + \l__MOdiagram_atom_two_s_dim + \bool_set_true:N \l__MOdiagram_two_s_left_bool + } + { + \dim_set:Nn \l__MOdiagram_atom_xshift_dim + { + \l__MOdiagram_left_atom_position_dim + + \l__MOdiagram_inter_atom_distance_dim + } + \dim_set_eq:NN + \l__MOdiagram_atom_right_two_s_dim + \l__MOdiagram_atom_two_s_dim + \bool_set_true:N \l__MOdiagram_two_s_right_bool + } + \__MOdiagram_energy_range:N \l__MOdiagram_atom_two_s_dim + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2s + \bool_if:NTF \l__MOdiagram_atom_left_bool + { left } + { right } + ) + at ( \l__MOdiagram_atom_xshift_dim , \l__MOdiagram_atom_two_s_dim ) + { + \bool_if:NTF \l__MOdiagram_atom_left_bool + { + \__MOdiagram_get_electron_color:n { 2sleft } + \__MOdiagram_get_electron_up:n { 2sleft } + \__MOdiagram_get_electron_down:n { 2sleft } + } + { + \__MOdiagram_get_electron_color:n { 2sright } + \__MOdiagram_get_electron_up:n { 2sright } + \__MOdiagram_get_electron_down:n { 2sright } + } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_AO_two_s_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \bool_if:NTF \l__MOdiagram_atom_left_bool + { \__MOdiagram_get_orbital_label:n { 2s left } } + { \__MOdiagram_get_orbital_label:n { 2s right } } + } + } + +% --------------------------------------------------------------------------- % +% 2p orbital +\dim_new:N \l__MOdiagram_atom_two_p_dim +\dim_new:N \l__MOdiagram_atom_left_two_p_dim +\dim_new:N \l__MOdiagram_atom_right_two_p_dim + +\dim_new:N \l__MOdiagram_atom_px_shift_dim +\dim_new:N \l__MOdiagram_atom_py_shift_dim +\dim_new:N \l__MOdiagram_atom_pz_shift_dim + +\tl_new:N \l__MOdiagram_AO_two_px_electron_tl +\tl_new:N \l__MOdiagram_AO_two_py_electron_tl +\tl_new:N \l__MOdiagram_AO_two_pz_electron_tl + +\bool_new:N \l__MOdiagram_atom_two_p_bool +\bool_new:N \l__MOdiagram_two_p_left_bool +\bool_set_false:N \l__MOdiagram_two_p_left_bool +\bool_new:N \l__MOdiagram_two_p_right_bool +\bool_set_false:N \l__MOdiagram_two_p_right_bool + +% read 2p argument +\cs_new_protected:Npn \__MOdiagram_two_p_set:n #1 + { + \bool_set_true:N \l__MOdiagram_atom_two_p_bool + \tl_if_in:onTF { #1 } { ; } + { \__MOdiagram_two_p_set_aux_i:n #1 \q_stop } + { + \tl_clear:N \l__MOdiagram_AO_two_px_electron_tl + \tl_clear:N \l__MOdiagram_AO_two_py_electron_tl + \tl_clear:N \l__MOdiagram_AO_two_pz_electron_tl + \tl_if_blank:nTF { #1 } + { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { 5 cm } } + { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { #1 cm } } + } + } + +\cs_new_protected:Npn \__MOdiagram_two_p_set_aux_i:n #1;#2 \q_stop + { + \tl_if_blank:nTF { #1 } + { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { 5 cm } } + { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { #1 cm } } + \__MOdiagram_two_p_set_aux_ii:n { #2 } + } + +\NewDocumentCommand \__MOdiagram_two_p_set_aux_ii:n + { > { \SplitArgument { 2 } { , } } m } + { \__MOdiagram_two_p_set_aux_iii:nnn #1 } + +\cs_set_nopar:Npn \__MOdiagram_two_p_set_aux_iii:nnn #1#2#3 + { + \tl_if_blank:nF { #1 } { \tl_set:Nn \l__MOdiagram_AO_two_px_electron_tl { #1 } } + \tl_if_blank:nF { #2 } { \tl_set:Nn \l__MOdiagram_AO_two_py_electron_tl { #2 } } + \tl_if_blank:nF { #3 } { \tl_set:Nn \l__MOdiagram_AO_two_pz_electron_tl { #3 } } + } + +% place the x, y, and z orbitals +\cs_new_protected:Npn \__MOdiagram_p_orbitals_shift:nnn #1#2#3 + { + \fp_set:Nn \l__MOdiagram_tmpa_fp { \dim_to_fp:n { \l__MOdiagram_AO_width_dim } } + { + \fp_set:Nn \l__MOdiagram_tmpa_fp { #1 * \l__MOdiagram_tmpa_fp } + \dim_gset:Nn \l__MOdiagram_atom_px_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp } + } + { + \fp_set:Nn \l__MOdiagram_tmpa_fp { #2 * \l__MOdiagram_tmpa_fp } + \dim_gset:Nn \l__MOdiagram_atom_py_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp } + } + { + \fp_set:Nn \l__MOdiagram_tmpa_fp { #3 * \l__MOdiagram_tmpa_fp } + \dim_gset:Nn \l__MOdiagram_atom_pz_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp } + } + } + +% display 2p orbitals +\cs_new_protected:Npn \__MOdiagram_two_p: + { + \bool_if:NT \l__MOdiagram_atom_two_p_bool + { + \bool_if:NTF \l__MOdiagram_atom_left_bool + { + \dim_set_eq:NN + \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_left_atom_position_dim + \__MOdiagram_p_orbitals_shift:nnn { -4 } { -2 } { 0 } + \dim_set_eq:NN + \l__MOdiagram_atom_left_two_p_dim + \l__MOdiagram_atom_two_p_dim + \dim_set_eq:NN + \l_energy_axis_dim + \l__MOdiagram_atom_px_shift_dim + \bool_set_true:N \l__MOdiagram_two_p_left_bool + } + { + \dim_set:Nn \l__MOdiagram_atom_xshift_dim + { + \l__MOdiagram_left_atom_position_dim + + \l__MOdiagram_inter_atom_distance_dim + } + \__MOdiagram_p_orbitals_shift:nnn { 0 } { 2 } { 4 } + \dim_set_eq:NN + \l__MOdiagram_atom_right_two_p_dim + \l__MOdiagram_atom_two_p_dim + \bool_set_true:N \l__MOdiagram_two_p_right_bool + } + \__MOdiagram_energy_range:N \l__MOdiagram_atom_two_p_dim + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2pz + \bool_if:NTF \l__MOdiagram_atom_left_bool + { left } + { right } + ) + at + ( + \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_pz_shift_dim , + \l__MOdiagram_atom_two_p_dim + ) + { + \bool_if:NTF \l__MOdiagram_atom_left_bool + { + \__MOdiagram_get_electron_color:n { 2pz left } + \__MOdiagram_get_electron_up:n { 2pz left } + \__MOdiagram_get_electron_down:n { 2pz left } + } + { + \__MOdiagram_get_electron_color:n { 2pz right } + \__MOdiagram_get_electron_up:n { 2pz right } + \__MOdiagram_get_electron_down:n { 2pz right } + } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_AO_two_pz_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \bool_if:NTF \l__MOdiagram_atom_left_bool + { \__MOdiagram_get_orbital_label:n { 2pz left } } + { \__MOdiagram_get_orbital_label:n { 2pz right } } + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2py + \bool_if:NTF \l__MOdiagram_atom_left_bool + { left } + { right } + ) + at + ( + \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_py_shift_dim , + \l__MOdiagram_atom_two_p_dim + ) + { + \bool_if:NTF \l__MOdiagram_atom_left_bool + { + \__MOdiagram_get_electron_color:n { 2py left } + \__MOdiagram_get_electron_up:n { 2py left } + \__MOdiagram_get_electron_down:n { 2py left } + } + { + \__MOdiagram_get_electron_color:n { 2py right } + \__MOdiagram_get_electron_up:n { 2py right } + \__MOdiagram_get_electron_down:n { 2py right } + } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_AO_two_py_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \bool_if:NTF \l__MOdiagram_atom_left_bool + { \__MOdiagram_get_orbital_label:n { 2py left } } + { \__MOdiagram_get_orbital_label:n { 2py right } } + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2px + \bool_if:NTF \l__MOdiagram_atom_left_bool + { left } + { right } + ) + at + ( + \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_px_shift_dim , + \l__MOdiagram_atom_two_p_dim + ) + { + \bool_if:NTF \l__MOdiagram_atom_left_bool + { + \__MOdiagram_get_electron_color:n { 2px left } + \__MOdiagram_get_electron_up:n { 2px left } + \__MOdiagram_get_electron_down:n { 2px left } + } + { + \__MOdiagram_get_electron_color:n { 2px right } + \__MOdiagram_get_electron_up:n { 2px right } + \__MOdiagram_get_electron_down:n { 2px right } + } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_AO_two_px_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \bool_if:NTF \l__MOdiagram_atom_left_bool + { \__MOdiagram_get_orbital_label:n { 2px left } } + { \__MOdiagram_get_orbital_label:n { 2px right } } + } + } + +% --------------------------------------------------------------------------- % +% draw MOs +\tl_new:N \l__MOdiagram_molecule_name_tl + +\NewDocumentCommand \__MOdiagram_molecule: { o m } + { + \bool_if:nTF + { + \l__MOdiagram_left_atom_placed_bool + && + \l__MOdiagram_right_atom_placed_bool + } + { + \__MOdiagram_molecule_disable: + \keys_set:nn { MOdiagram / molecule } { #2 } + \IfNoValueF { #1 } + { \tl_set:Nn \l__MOdiagram_molecule_name_tl { #1 } } + \__MOdiagram_one_mo_s: + \__MOdiagram_two_mo_s: + \__MOdiagram_two_mo_p: +% \__MOdiagram_three_mo_s: +% \__MOdiagram_three_mo_p: +% \__MOdiagram_four_mo_s: + } + { \msg_error:nn { MOdiagram } { missing-atom } } + } + +% these are going to be our molecule arguments: +\keys_define:nn { MOdiagram / molecule } + { + 1sMO .code:n = { \__MOdiagram_one_mo_s_set:n { #1 } } , + 1sMO .default:n = { .5 ; pair , pair } , + 2sMO .code:n = { \__MOdiagram_two_mo_s_set:n { #1 } } , + 2sMO .default:n = { .5 ; pair , pair } , + 2pMO .code:n = { \__MOdiagram_two_mo_p_set:n { #1 } } , + 2pMO .default:n = { 1.5 , .5 ; pair , pair , pair , pair , pair , pair } , + color .code:n = { \__MOdiagram_electron_color_set:n { #1 } } , + label .code:n = { \__MOdiagram_orbital_label_set:n { #1 } } , + up-el-pos .code:n = { \__MOdiagram_electron_up_set:n { #1 } } , + down-el-pos .code:n = { \__MOdiagram_electron_down_set:n { #1 } } + } + +% --------------------------------------------------------------------------- % +% 1sigma orbitals +\dim_new:N \l__MOdiagram_molecule_one_sigma_dim +\dim_new:N \l__MOdiagram_molecule_one_sigmas_dim + +\tl_new:N \l__MOdiagram_MO_one_sigma_s_electron_tl +\tl_new:N \l__MOdiagram_MO_one_sigmas_s_electron_tl +\bool_new:N \l__MOdiagram_molecule_one_mo_s_bool + +% read 1sMO argument +\cs_new_protected:Npn \__MOdiagram_one_mo_s_set:n #1 + { + \bool_set_true:N \l__MOdiagram_molecule_one_mo_s_bool + \tl_if_in:onTF { #1 } { ; } + { \__MOdiagram_one_mo_s_set_aux:n #1 \q_stop } + { \__MOdiagram_one_mo_s_set_energy:n { #1 } } + } + +\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_aux:n #1;#2 \q_stop + { + \__MOdiagram_one_mo_s_set_energy:n { #1 } + \__MOdiagram_one_mo_s_set_electrons:n { #2 } + } + +\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_energy:n #1 + { + \tl_if_in:onTF { #1 } { / } + { \__MOdiagram_one_mo_s_set_energy_aux:n #1 \q_stop } + { + \tl_if_blank:nTF { #1 } + { + \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { .5 cm } + \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { .5 cm } + } + { + \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { #1 cm } + \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { #1 cm } + } + } + } + +\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_energy_aux:n #1/#2 \q_stop + { + \tl_if_blank:nTF { #1 } + { \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { .5 cm } } + { \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { #1 cm } } + \tl_if_blank:nTF { #2 } + { \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { .5 cm } } + { \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { #2 cm } } + } + +\cs_set_nopar:Npn \__MOdiagram_one_mo_s_set_electrons:n #1 + { + \tl_if_in:onTF { #1 } { , } + { \__MOdiagram_one_mo_s_set_electrons_aux:n #1 \q_stop } + { \tl_set:Nn \l__MOdiagram_MO_one_sigma_s_electron_tl { #1 } } + } + +\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_electrons_aux:n #1,#2 \q_stop + { + \tl_set:Nn \l__MOdiagram_MO_one_sigma_s_electron_tl { #1 } + \tl_set:Nn \l__MOdiagram_MO_one_sigmas_s_electron_tl { #2 } + } + +% display 1sigma/sigma* MOs: +\cs_new_protected:Npn \__MOdiagram_one_mo_s: + { + \bool_if:NT \l__MOdiagram_molecule_one_mo_s_bool + { + \bool_if:nF + { \l__MOdiagram_one_s_left_bool && \l__MOdiagram_one_s_right_bool } + { \msg_error:nnxx { MOdiagram } { missing-AO } { 1sMO } { 1s } } + \__MOdiagram_split_energy:nNN { one_s } + \l__MOdiagram_molecule_one_sigma_dim + \l__MOdiagram_molecule_one_sigmas_dim + \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim + \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (1sigma) + at + ( + \l__MOdiagram_molecule_position_dim , + \l__MOdiagram_energy_gain_dim + ) + { + \__MOdiagram_get_electron_color:n { 1sigma } + \__MOdiagram_get_electron_up:n { 1sigma } + \__MOdiagram_get_electron_down:n { 1sigma } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_MO_one_sigma_s_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \__MOdiagram_get_orbital_label:n { 1sigma } + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (1sigma*) + at + ( + \l__MOdiagram_molecule_position_dim , + \l__MOdiagram_energy_loss_dim + ) + { + \__MOdiagram_get_electron_color:n { 1sigma* } + \__MOdiagram_get_electron_up:n { 1sigma* } + \__MOdiagram_get_electron_down:n { 1sigma* } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_MO_one_sigmas_s_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \__MOdiagram_get_orbital_label:n { 1sigma* } + \__MOdiagram_draw:f + { \l__MOdiagram_lines_tl } + (1s left.east) -- (1sigma.west) (1sigma.east) -- (1s right.west) + (1s left.east) -- (1sigma*.west) (1sigma*.east) -- (1s right.west) ; + } + } + +% --------------------------------------------------------------------------- % +% 2sigma orbitals +\dim_new:N \l__MOdiagram_molecule_two_sigma_dim +\dim_new:N \l__MOdiagram_molecule_two_sigmas_dim + +\tl_new:N \l__MOdiagram_MO_two_sigma_s_electron_tl +\tl_new:N \l__MOdiagram_MO_two_sigmas_s_electron_tl +\bool_new:N \l__MOdiagram_molecule_two_mo_s_bool + +% read 2sMO argument +\cs_new_protected:Npn \__MOdiagram_two_mo_s_set:n #1 + { + \bool_set_true:N \l__MOdiagram_molecule_two_mo_s_bool + \tl_if_in:onTF { #1 } { ; } + { \__MOdiagram_two_mo_s_set_aux:n #1 \q_stop } + { \__MOdiagram_two_mo_s_set_energy:n { #1 } } + } + +\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_aux:n #1;#2 \q_stop + { + \__MOdiagram_two_mo_s_set_energy:n { #1 } + \__MOdiagram_two_mo_s_set_electrons:n { #2 } + } + +\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_energy:n #1 + { + \tl_if_in:onTF { #1 } { / } + { \__MOdiagram_two_mo_s_set_energy_aux:n #1 \q_stop } + { + \tl_if_blank:nTF { #1 } + { + \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { .5 cm } + \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { .5 cm } + } + { + \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { #1 cm } + \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { #1 cm } + } + } + } + +\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_energy_aux:n #1/#2 \q_stop + { + \tl_if_blank:nTF { #1 } + { \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { .5 cm } } + { \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { #1 cm } } + \tl_if_blank:nTF { #2 } + { \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { .5 cm } } + { \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { #2 cm } } + } + +\cs_set_nopar:Npn \__MOdiagram_two_mo_s_set_electrons:n #1 + { + \tl_if_in:onTF { #1 } { , } + { \__MOdiagram_two_mo_s_set_electrons_aux:n #1 \q_stop } + { \tl_set:Nn \l__MOdiagram_MO_two_sigma_s_electron_tl { #1 } } + } + +\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_electrons_aux:n #1,#2 \q_stop + { + \tl_set:Nn \l__MOdiagram_MO_two_sigma_s_electron_tl { #1 } + \tl_set:Nn \l__MOdiagram_MO_two_sigmas_s_electron_tl { #2 } + } + +% display 2sigma/sigma* MOs: +\cs_new_protected:Npn \__MOdiagram_two_mo_s: + { + \bool_if:NT \l__MOdiagram_molecule_two_mo_s_bool + { + \bool_if:nF + { \l__MOdiagram_two_s_left_bool && \l__MOdiagram_two_s_right_bool } + { \msg_error:nnxx { MOdiagram } { missing-AO } { 2sMO } { 2s } } + \__MOdiagram_split_energy:nNN { two_s } + \l__MOdiagram_molecule_two_sigma_dim + \l__MOdiagram_molecule_two_sigmas_dim + \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim + \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2sigma) + at + ( + \l__MOdiagram_molecule_position_dim , + \l__MOdiagram_energy_gain_dim + ) + { + \__MOdiagram_get_electron_color:n { 2sigma } + \__MOdiagram_get_electron_up:n { 2sigma } + \__MOdiagram_get_electron_down:n { 2sigma } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_MO_two_sigma_s_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \__MOdiagram_get_orbital_label:n { 2sigma } + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2sigma*) + at + ( + \l__MOdiagram_molecule_position_dim , + \l__MOdiagram_energy_loss_dim + ) + { + \__MOdiagram_get_electron_color:n { 2sigma* } + \__MOdiagram_get_electron_up:n { 2sigma* } + \__MOdiagram_get_electron_down:n { 2sigma* } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_MO_two_sigmas_s_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \__MOdiagram_get_orbital_label:n { 2sigma* } + \__MOdiagram_draw:f + { \l__MOdiagram_lines_tl } + (2s left.east) -- (2sigma.west) (2sigma.east) -- (2s right.west) + (2s left.east) -- (2sigma*.west) (2sigma*.east) -- (2s right.west) ; + } + } + +% --------------------------------------------------------------------------- % +% 2psigma and 2ppi orbitals +\dim_new:N \l__MOdiagram_molecule_two_psigma_dim +\dim_new:N \l__MOdiagram_molecule_two_psigmas_dim +\dim_new:N \l__MOdiagram_molecule_two_ppi_dim +\dim_new:N \l__MOdiagram_molecule_two_ppis_dim + +\tl_new:N \l__MOdiagram_MO_two_sigma_p_electron_tl +\tl_new:N \l__MOdiagram_MO_two_sigmas_p_electron_tl +\tl_new:N \l__MOdiagram_MO_two_piy_p_electron_tl +\tl_new:N \l__MOdiagram_MO_two_piys_p_electron_tl +\tl_new:N \l__MOdiagram_MO_two_piz_p_electron_tl +\tl_new:N \l__MOdiagram_MO_two_pizs_p_electron_tl + +\bool_new:N \l__MOdiagram_molecule_two_mo_p_bool + +% read 2pMO argument +\cs_set_nopar:Npn \__MOdiagram_two_mo_p_set:n #1 + { + \bool_set_true:N \l__MOdiagram_molecule_two_mo_p_bool + \tl_if_in:onTF { #1 } { ; } + { \__MOdiagram_two_mo_p_set_aux:n #1 \q_stop } + { \__MOdiagram_two_mo_p_set_energy:n { #1 } } + } + +\cs_set_nopar:Npn \__MOdiagram_two_mo_p_set_aux:n #1;#2 \q_stop + { + \__MOdiagram_two_mo_p_set_energy:n { #1 } + \__MOdiagram_two_mo_p_set_electrons:n { #2 } + } + +\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy:n #1 + { + \tl_if_in:onTF { #1 } { , } + { \__MOdiagram_two_mo_p_set_energy_aux:n #1 \q_stop } + { + \tl_if_in:onTF { #1 } { / } + { + \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1 \q_stop + \__MOdiagram_two_mo_p_set_energy_pi:n { .5 } + } + { + \__MOdiagram_two_mo_p_set_energy_sigma:n { #1 } + \__MOdiagram_two_mo_p_set_energy_pi:n { .5 } + } + } + } + +\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_aux:n #1,#2 \q_stop + { + \tl_if_in:onTF { #1 } { / } + { \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1 \q_stop } + { \__MOdiagram_two_mo_p_set_energy_sigma:n { #1 } } + \tl_if_in:onTF { #2 } { / } + { \__MOdiagram_two_mo_p_set_energy_pi_aux:n #2 \q_stop } + { \__MOdiagram_two_mo_p_set_energy_pi:n { #2 } } + } + +\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_sigma:n #1 + { + \tl_if_blank:nTF { #1 } + { + \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { 1.5 cm } + \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { 1.5 cm } + } + { + \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { #1 cm } + \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { #1 cm } + } + } + +\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1/#2 \q_stop + { + \tl_if_blank:nTF { #1 } + { \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { 1.5 cm } } + { \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { #1 cm } } + \tl_if_blank:nTF { #2 } + { \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { 1.5 cm } } + { \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { #2 cm } } + } + +\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_pi:n #1 + { + \tl_if_blank:nTF { #1 } + { + \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { .5 cm } + \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { .5 cm } + } + { + \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { #1 cm } + \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { #1 cm } + } + } + +\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_pi_aux:n #1/#2 \q_stop + { + \tl_if_blank:nTF { #1 } + { \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { .5 cm } } + { \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { #1 cm } } + \tl_if_blank:nTF { #2 } + { \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { .5 cm } } + { \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { #2 cm } } + } + +\NewDocumentCommand \__MOdiagram_two_mo_p_set_electrons:n + { > { \SplitArgument { 5 } { , } } m } + { \__MOdiagram_two_mo_p_set_electrons_aux:n #1 } + +\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_electrons_aux:n #1#2#3#4#5#6 + { + \tl_set:Nn \l__MOdiagram_MO_two_sigma_p_electron_tl { #1 } + \tl_set:Nn \l__MOdiagram_MO_two_sigmas_p_electron_tl { #6 } + \tl_set:Nn \l__MOdiagram_MO_two_piy_p_electron_tl { #2 } + \tl_set:Nn \l__MOdiagram_MO_two_piys_p_electron_tl { #4 } + \tl_set:Nn \l__MOdiagram_MO_two_piz_p_electron_tl { #3 } + \tl_set:Nn \l__MOdiagram_MO_two_pizs_p_electron_tl { #5 } + } + +% display 2sigma+pi/sigma*+pi* orbitals: +\cs_new_protected:Npn \__MOdiagram_two_mo_p: + { + \bool_if:NT \l__MOdiagram_molecule_two_mo_p_bool + { + \bool_if:nF + { \l__MOdiagram_two_p_left_bool && \l__MOdiagram_two_p_right_bool } + { \msg_error:nnxx { MOdiagram } { missing-AO } { 2pMO } { 2p } } + \__MOdiagram_split_energy:nNN { two_p } + \l__MOdiagram_molecule_two_psigma_dim + \l__MOdiagram_molecule_two_psigmas_dim + \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim + \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2psigma) + at + ( + \l__MOdiagram_molecule_position_dim , + \l__MOdiagram_energy_gain_dim + ) + { + \__MOdiagram_get_electron_color:n { 2psigma } + \__MOdiagram_get_electron_up:n { 2psigma } + \__MOdiagram_get_electron_down:n { 2psigma } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_MO_two_sigma_p_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \__MOdiagram_get_orbital_label:n { 2psigma } + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2psigma*) + at + ( + \l__MOdiagram_molecule_position_dim , + \l__MOdiagram_energy_loss_dim + ) + { + \__MOdiagram_get_electron_color:n { 2psigma* } + \__MOdiagram_get_electron_up:n { 2psigma* } + \__MOdiagram_get_electron_down:n { 2psigma* } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_MO_two_sigmas_p_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \__MOdiagram_get_orbital_label:n { 2psigma* } + \__MOdiagram_split_energy:nNN { two_p } + \l__MOdiagram_molecule_two_ppi_dim + \l__MOdiagram_molecule_two_ppis_dim + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2piy) + at + ( + \l__MOdiagram_molecule_position_dim - \l__MOdiagram_AO_width_dim , + \l__MOdiagram_energy_gain_dim + ) + { + \__MOdiagram_get_electron_color:n { 2piy } + \__MOdiagram_get_electron_up:n { 2piy } + \__MOdiagram_get_electron_down:n { 2piy } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_MO_two_piy_p_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \__MOdiagram_get_orbital_label:n { 2piy } + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2piy*) + at + ( + \l__MOdiagram_molecule_position_dim - \l__MOdiagram_AO_width_dim , + \l__MOdiagram_energy_loss_dim + ) + { + \__MOdiagram_get_electron_color:n { 2piy* } + \__MOdiagram_get_electron_up:n { 2piy* } + \__MOdiagram_get_electron_down:n { 2piy* } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_MO_two_piys_p_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \__MOdiagram_get_orbital_label:n { 2piy* } + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2piz) + at + ( + \l__MOdiagram_molecule_position_dim + \l__MOdiagram_AO_width_dim , + \l__MOdiagram_energy_gain_dim + ) + { + \__MOdiagram_get_electron_color:n { 2piz } + \__MOdiagram_get_electron_up:n { 2piz } + \__MOdiagram_get_electron_down:n { 2piz } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_MO_two_piz_p_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \__MOdiagram_get_orbital_label:n { 2piz } + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + (2piz*) + at + ( + \l__MOdiagram_molecule_position_dim + \l__MOdiagram_AO_width_dim , + \l__MOdiagram_energy_loss_dim + ) + { + \__MOdiagram_get_electron_color:n { 2piz* } + \__MOdiagram_get_electron_up:n { 2piz* } + \__MOdiagram_get_electron_down:n { 2piz* } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_MO_two_pizs_p_electron_tl } + { \tl_use:N \l__MOdiagram_electron_current_color_tl } + } ; + \__MOdiagram_get_orbital_label:n { 2piz* } + \__MOdiagram_draw:f + { \l__MOdiagram_lines_tl } + (2pz left.east) -- (2psigma.west) (2psigma.east) -- (2px right.west) + (2pz left.east) -- (2psigma*.west) (2psigma*.east) -- (2px right.west) + (2pz left.east) -- (2piy.west) (2piz.east) -- (2px right.west) + (2pz left.east) -- (2piy*.west) (2piz*.east) -- (2px right.west) ; + } + } + +% --------------------------------------------------------------------------- % +% draw actual AO / MO +\tl_new:N \l__MOdiagram_electron_color_tl + +\cs_new_protected:Npn \__MOdiagram_AO:nn #1#2 + { + \group_begin: + \tl_set:Nn \l__MOdiagram_electron_color_tl { #2 } + \tikzpicture + \bool_if:NT \l__MOdiagram_AO_fancy_bool + { + \draw (0,0) -- ++(-.5*\l__MOdiagram_AO_width_dim,0) ; + \draw (2pt+\l__MOdiagram_AO_width_dim,0) + -- ++(.5*\l__MOdiagram_AO_width_dim,0) ; + } + \bool_if:NT \l__MOdiagram_AO_circle_bool + { + \draw (-.4142pt,0) ++(-.2071*\l__MOdiagram_AO_width_dim,0) + -- ++(-.25*\l__MOdiagram_AO_width_dim,0) ; + \draw (2.4142pt,0) ++(1.2071*\l__MOdiagram_AO_width_dim,0) + -- ++(.25*\l__MOdiagram_AO_width_dim,0) ; + } + \__MOdiagram_node:x + { + inner~sep = 0 , + \bool_if:NT \l__MOdiagram_AO_square_bool { draw } , + \bool_if:NT \l__MOdiagram_AO_circle_bool { circle , draw } , + minimum~size = + \bool_if:NTF \l__MOdiagram_AO_square_bool + { 2pt+\l__MOdiagram_AO_width_dim } + { + \bool_if:NTF \l__MOdiagram_AO_circle_bool + { 1.4142*(2pt+\l__MOdiagram_AO_width_dim) } + { \l__MOdiagram_AO_width_dim } + } , + \bool_if:NT \l__MOdiagram_AO_round_bool + { rounded~corners=2pt } + } + at (.5*\l__MOdiagram_AO_width_dim+1pt,0) + { + \tikz + { + \bool_if:nTF { \l__MOdiagram_AO_square_bool || \l__MOdiagram_AO_circle_bool } + { \draw[draw=none] (0,0) -- ++(\l__MOdiagram_AO_width_dim,0) ; } + { \draw (0,0) -- ++(\l__MOdiagram_AO_width_dim,0) ; } + \tl_set:Nn \l__MOdiagram_tmpa_tl { #1 } + \tl_remove_all:Nn \l__MOdiagram_tmpa_tl { ~ } + \str_case:VnF \l__MOdiagram_tmpa_tl + { + { up } + { + \__MOdiagram_draw:f + { -left~to,semithick , \l__MOdiagram_electron_color_tl , inner~sep=0,outer~sep=0 } + (\l__MOdiagram_AO_up_electron_tl*\l__MOdiagram_AO_width_dim,-.4*\l__MOdiagram_AO_width_dim) + -- ++(0,.8*\l__MOdiagram_AO_width_dim) ; + } + { down } + { + \__MOdiagram_draw:f + { -left~to,semithick , \l__MOdiagram_electron_color_tl } + (\l__MOdiagram_AO_down_electron_tl*\l__MOdiagram_AO_width_dim,.4*\l__MOdiagram_AO_width_dim) + -- ++(0,-.8*\l__MOdiagram_AO_width_dim) ; + } + { pair } + { + \__MOdiagram_draw:f + { -left~to,semithick , \l__MOdiagram_electron_color_tl } + (\l__MOdiagram_AO_up_electron_tl*\l__MOdiagram_AO_width_dim,-.4*\l__MOdiagram_AO_width_dim) + -- ++(0,.8*\l__MOdiagram_AO_width_dim) ; + \__MOdiagram_draw:f + { -left~to,semithick , \l__MOdiagram_electron_color_tl } + (\l__MOdiagram_AO_down_electron_tl*\l__MOdiagram_AO_width_dim,.4*\l__MOdiagram_AO_width_dim) + -- ++(0,-.8*\l__MOdiagram_AO_width_dim) ; + } + } + {} + } + } ; + \endtikzpicture + \group_end: + } +\cs_generate_variant:Nn \__MOdiagram_AO:nn { ff } + +% -------------------------------------------------------------------------- % +% per default disable all AOs / MOs +\cs_new_protected:Npn \__MOdiagram_atom_disable: + { + \bool_set_false:N \l__MOdiagram_atom_one_s_bool + \bool_set_false:N \l__MOdiagram_atom_two_s_bool + \bool_set_false:N \l__MOdiagram_atom_two_p_bool +% \bool_set_false:N \l__MOdiagram_atom_three_s_bool +% \bool_set_false:N \l__MOdiagram_atom_three_p_bool + } + +\cs_new_protected:Npn \__MOdiagram_molecule_disable: + { \bool_set_false:N \l__MOdiagram_molecule_one_mo_s_bool } + +% --------------------------------------------------------------------------- % +% arbitrary placement of AOs / MOs +\dim_new:N \l__MOdiagram_AO_dim % y +\dim_new:N \l__MOdiagram_AO_position_dim % x + +\dim_new:N \l__MOdiagram_AO_px_shift_dim +\dim_new:N \l__MOdiagram_AO_py_shift_dim +\dim_new:N \l__MOdiagram_AO_pz_shift_dim + +\tl_new:N \l__MOdiagram_AO_px_electron_tl +\tl_new:N \l__MOdiagram_AO_py_electron_tl +\tl_new:N \l__MOdiagram_AO_pz_electron_tl + +\tl_new:N \l__MOdiagram_AO_x_electron_color_tl +\tl_new:N \l__MOdiagram_AO_y_electron_color_tl +\tl_new:N \l__MOdiagram_AO_z_electron_color_tl + +\bool_new:N \l__MOdiagram_AO_label_bool +\bool_new:N \l__MOdiagram_AO_x_label_bool +\bool_new:N \l__MOdiagram_AO_y_label_bool +\bool_new:N \l__MOdiagram_AO_z_label_bool + +\tl_new:N \l__MOdiagram_AO_x_label_tl +\tl_new:N \l__MOdiagram_AO_y_label_tl +\tl_new:N \l__MOdiagram_AO_z_label_tl + +\bool_new:N \l__MOdiagram_AO_up_electron_bool +\bool_new:N \l__MOdiagram_AO_x_up_electron_bool +\bool_new:N \l__MOdiagram_AO_y_up_electron_bool +\bool_new:N \l__MOdiagram_AO_z_up_electron_bool +\tl_new:N \l__MOdiagram_AO_x_up_electron_tl +\tl_new:N \l__MOdiagram_AO_y_up_electron_tl +\tl_new:N \l__MOdiagram_AO_z_up_electron_tl + +\bool_new:N \l__MOdiagram_AO_down_electron_bool +\bool_new:N \l__MOdiagram_AO_x_down_electron_bool +\bool_new:N \l__MOdiagram_AO_y_down_electron_bool +\bool_new:N \l__MOdiagram_AO_z_down_electron_bool +\tl_new:N \l__MOdiagram_AO_x_down_electron_tl +\tl_new:N \l__MOdiagram_AO_y_down_electron_tl +\tl_new:N \l__MOdiagram_AO_z_down_electron_tl + +\tl_new:N \l__MOdiagram_AO_name_tl + +\bool_new:N \l__MOdiagram_AO_p_bool +\bool_new:N \l__MOdiagram_AO_left_bool + +\int_new:N \g__MOdiagram_AO_name_int + +% read argument in s case: +\cs_new_protected:Npn \__MOdiagram_AO_s_set:n #1 + { + \tl_if_in:onTF { #1 } { ; } + { \__MOdiagram_AO_s_set_aux:n #1 \q_stop } + { + \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm } + \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { pair } + } + } + +\cs_new_protected:Npn \__MOdiagram_AO_s_set_aux:n #1;#2 \q_stop + { + \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm } + \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { #2 } + } + +% read argument in p case: +\cs_new_protected:Npn \__MOdiagram_AO_p_set:n #1 + { + \tl_if_in:onTF { #1 } { ; } + { \__MOdiagram_AO_p_set_aux:n #1 \q_stop } + { + \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm } + \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { pair } + \tl_set:Nn \l__MOdiagram_AO_py_electron_tl { pair } + \tl_set:Nn \l__MOdiagram_AO_pz_electron_tl { pair } + } + } + +\cs_new_protected:Npn \__MOdiagram_AO_p_set_aux:n #1;#2 \q_stop + { + \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm } + \__MOdiagram_AO_p_set_electrons:n { #2 } + } +\NewDocumentCommand \__MOdiagram_AO_p_set_electrons:n + { > { \SplitArgument { 2 } { , } } m } + { \__MOdiagram_AO_p_set_electrons_aux:n #1 } + +\cs_new_protected:Npn \__MOdiagram_AO_p_set_electrons_aux:n #1#2#3 + { + \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { #1 } + \tl_set:Nn \l__MOdiagram_AO_py_electron_tl { #2 } + \tl_set:Nn \l__MOdiagram_AO_pz_electron_tl { #3 } + } + +\cs_new_protected:Npn \__MOdiagram_AO_get_orbital_x_label:n #1 + { + \bool_if:nT { \l__MOdiagram_AO_x_label_bool || \l__MOdiagram_AO_label_bool } + { + \__MOdiagram_node:x + { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl } + at ( #1 . south ) + { + \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl + \tl_use:N \l__MOdiagram_AO_x_label_tl + } ; + } + } +\cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_x_label:n { o } + +\cs_new_protected:Npn \__MOdiagram_AO_get_orbital_y_label:n #1 + { + \bool_if:nT { \l__MOdiagram_AO_y_label_bool || \l__MOdiagram_AO_label_bool } + { + \__MOdiagram_node:x + { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl } + at ( #1 . south ) + { + \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl + \tl_use:N \l__MOdiagram_AO_y_label_tl + } ; + } + } +\cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_y_label:n { o } + +\cs_new_protected:Npn \__MOdiagram_AO_get_orbital_z_label:n #1 + { + \bool_if:nT { \l__MOdiagram_AO_z_label_bool || \l__MOdiagram_AO_label_bool } + { + \__MOdiagram_node:x + { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl } + at ( #1 . south ) + { + \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl + \tl_use:N \l__MOdiagram_AO_z_label_tl + } ; + } + } +\cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_z_label:n { o } + +% these are going to be our arguments +\keys_define:nn { MOdiagram / AO } + { + type .choice: , + type / s .code:n = { \bool_set_false:N \l__MOdiagram_AO_p_bool } , + type / p .code:n = { \bool_set_true:N \l__MOdiagram_AO_p_bool } + } + +\keys_define:nn { MOdiagram / AO / properties } + { + color .code:n = + { + \tl_set:Nn \l__MOdiagram_AO_x_electron_color_tl { #1 } + \tl_set:Nn \l__MOdiagram_AO_y_electron_color_tl { #1 } + \tl_set:Nn \l__MOdiagram_AO_z_electron_color_tl { #1 } + } , + color[x] .tl_set:N = \l__MOdiagram_AO_x_electron_color_tl , + color[y] .tl_set:N = \l__MOdiagram_AO_y_electron_color_tl , + color[z] .tl_set:N = \l__MOdiagram_AO_z_electron_color_tl , + label .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_label_bool + \tl_set:Nn \l__MOdiagram_AO_x_label_tl { #1 } + \tl_set:Nn \l__MOdiagram_AO_y_label_tl { #1 } + \tl_set:Nn \l__MOdiagram_AO_z_label_tl { #1 } + } , + label[x] .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_x_label_bool + \tl_set:Nn \l__MOdiagram_AO_x_label_tl { #1 } + } , + label[y] .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_y_label_bool + \tl_set:Nn \l__MOdiagram_AO_y_label_tl { #1 } + } , + label[z] .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_z_label_bool + \tl_set:Nn \l__MOdiagram_AO_z_label_tl { #1 } + } , + up-el-pos .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_up_electron_bool + \tl_set:Nn \l__MOdiagram_AO_x_up_electron_tl { #1 } + \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 } + \tl_set:Nn \l__MOdiagram_AO_z_up_electron_tl { #1 } + } , + up-el-pos[x] .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_x_up_electron_bool + \tl_set:Nn \l__MOdiagram_AO_x_up_electron_tl { #1 } + } , + up-el-pos[y] .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_y_up_electron_bool + \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 } + } , + up-el-pos[z] .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_z_up_electron_bool + \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 } + } , + down-el-pos .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_down_electron_bool + \tl_set:Nn \l__MOdiagram_AO_x_down_electron_tl { #1 } + \tl_set:Nn \l__MOdiagram_AO_y_down_electron_tl { #1 } + \tl_set:Nn \l__MOdiagram_AO_z_down_electron_tl { #1 } + } , + down-el-pos[x] .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_x_down_electron_bool + \tl_set:Nn \l__MOdiagram_AO_x_down_electron_tl { #1 } + } , + down-el-pos[y] .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_y_down_electron_bool + \tl_set:Nn \l__MOdiagram_AO_y_down_electron_tl { #1 } + } , + down-el-pos[z] .code:n = + { + \bool_set_true:N \l__MOdiagram_AO_z_down_electron_bool + \tl_set:Nn \l__MOdiagram_AO_z_down_electron_tl { #1 } + } + } + +% AO[<name>](<x-coord>){<type>}[<keyval>]{<AO-spec>} +\NewDocumentCommand \__MOdiagram_arbitrary_AO: { o D(){0cm} m o m } + { + \group_begin: + \IfNoValueTF { #1 } + { + \int_gincr:N \g__MOdiagram_AO_name_int + \tl_set:Nn \l__MOdiagram_AO_name_tl + { AO \int_use:N \g__MOdiagram_AO_name_int } + } + { \tl_set:Nn \l__MOdiagram_AO_name_tl { #1 } } + \IfNoValueF { #4 } + { \keys_set:nn { MOdiagram / AO / properties } { #4 } } + \keys_set:nn { MOdiagram / AO } { type = #3 } + \bool_if:NTF \l__MOdiagram_AO_p_bool + { \__MOdiagram_AO_p_set:n { #5 } } + { \__MOdiagram_AO_s_set:n { #5 } } + \dim_set:Nn \l__MOdiagram_AO_position_dim { #2 } + \__MOdiagram_p_orbitals_shift:nnn { 0 } { 2 } { 4 } + \__MOdiagram_energy_range:N \l__MOdiagram_AO_dim + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + ( + \tl_use:N \l__MOdiagram_AO_name_tl + \bool_if:NT \l__MOdiagram_AO_p_bool { x } + ) + at + ( + \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_px_shift_dim , + \l__MOdiagram_AO_dim + ) + { + \bool_if:nT + { + \l__MOdiagram_AO_up_electron_bool || + \l__MOdiagram_AO_x_up_electron_bool + } + { + \__MOdiagram_AO_place_electron:nx { 0 } + { \tl_use:N \l__MOdiagram_AO_x_up_electron_tl } + } + \bool_if:nT + { + \l__MOdiagram_AO_down_electron_bool || + \l__MOdiagram_AO_x_down_electron_bool + } + { + \__MOdiagram_AO_place_electron:nx { 1 } + { \tl_use:N \l__MOdiagram_AO_x_down_electron_tl } + } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_AO_px_electron_tl } + { \tl_use:N \l__MOdiagram_AO_x_electron_color_tl } + } ; + \__MOdiagram_AO_get_orbital_x_label:o + { + \tl_use:N \l__MOdiagram_AO_name_tl + \bool_if:NT \l__MOdiagram_AO_p_bool { x } + } + \bool_if:NT \l__MOdiagram_AO_p_bool + { + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + ( \tl_use:N \l__MOdiagram_AO_name_tl y ) + at + ( + \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_py_shift_dim , + \l__MOdiagram_AO_dim + ) + { + \bool_if:nT + { + \l__MOdiagram_AO_up_electron_bool || + \l__MOdiagram_AO_y_up_electron_bool + } + { + \__MOdiagram_AO_place_electron:nx { 0 } + { \tl_use:N \l__MOdiagram_AO_y_up_electron_tl } + } + \bool_if:nT + { + \l__MOdiagram_AO_down_electron_bool || + \l__MOdiagram_AO_y_down_electron_bool + } + { + \__MOdiagram_AO_place_electron:nx { 1 } + { \tl_use:N \l__MOdiagram_AO_y_down_electron_tl } + } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_AO_py_electron_tl } + { \tl_use:N \l__MOdiagram_AO_y_electron_color_tl } + } ; + % `o' expansion doesn't seem to make sense here: + \__MOdiagram_AO_get_orbital_y_label:o { \tl_use:N \l__MOdiagram_AO_name_tl y } + \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } + ( \tl_use:N \l__MOdiagram_AO_name_tl z ) + at + ( + \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_pz_shift_dim , + \l__MOdiagram_AO_dim + ) + { + \bool_if:nT + { + \l__MOdiagram_AO_up_electron_bool || + \l__MOdiagram_AO_z_up_electron_bool + } + { + \__MOdiagram_AO_place_electron:nx { 0 } + { \tl_use:N \l__MOdiagram_AO_z_up_electron_tl } + } + \bool_if:nT + { + \l__MOdiagram_AO_down_electron_bool || + \l__MOdiagram_AO_z_down_electron_bool + } + { + \__MOdiagram_AO_place_electron:nx { 1 } + { \tl_use:N \l__MOdiagram_AO_z_down_electron_tl } + } + \__MOdiagram_AO:ff + { \tl_use:N \l__MOdiagram_AO_pz_electron_tl } + { \tl_use:N \l__MOdiagram_AO_z_electron_color_tl } + } ; + \__MOdiagram_AO_get_orbital_z_label:o + { \tl_use:N \l__MOdiagram_AO_name_tl z } + } + \group_end: + } + +% --------------------------------------------------------------------------- % +% connect arbitrary AOs / MOs +\NewDocumentCommand \connect { m } + { + \clist_map_variable:nNn { #1 } \l__MOdiagram_tmpa_tl + { + \tl_remove_all:Nn \l__MOdiagram_tmpa_tl { ~ } + \tl_if_blank:VF \l__MOdiagram_tmpa_tl + { + \__MOdiagram_detect_nodes:x { \l__MOdiagram_tmpa_tl } + \tl_if_in:NnF \l__MOdiagram_node_A_tl { . } + { \tl_put_right:Nn \l__MOdiagram_node_A_tl { . east } } + \tl_if_in:NnF \l__MOdiagram_node_B_tl { . } + { \tl_put_right:Nn \l__MOdiagram_node_B_tl { . west } } + \__MOdiagram_draw_connection:xxx + { \tl_use:N \l__MOdiagram_lines_tl } + { \tl_use:N \l__MOdiagram_node_A_tl } + { \tl_use:N \l__MOdiagram_node_B_tl } + } + } + } + +\NewDocumentCommand \__MOdiagram_detect_nodes:n { > { \SplitArgument { 1 } { & } } m } + { \__MOdiagram_detect_nodes_aux_i:nn #1 } +\cs_generate_variant:Nn \__MOdiagram_detect_nodes:n { x } + +\cs_new_protected:Npn \__MOdiagram_detect_nodes_aux_i:nn #1#2 + { + \tl_set:Nn \l__MOdiagram_node_A_tl { #1 } + \tl_set:Nn \l__MOdiagram_node_B_tl { #2 } + } + +\cs_new:Npn \__MOdiagram_draw_connection:nnn #1#2#3 + { \draw[#1] (#2) -- (#3) ; } +\cs_generate_variant:Nn \__MOdiagram_draw_connection:nnn { xxx } + +% --------------------------------------------------------------------------- % +% orbital labels +\prop_new:N \l__MOdiagram_orbital_label_prop +\tl_set:Nn \l__MOdiagram_orbital_label_fontsize_tl { \small } + +\cs_new:Npn \__MOdiagram_orbital_label_set:n #1 + { \keys_set:nn { MOdiagram / label } { #1 } } + +\cs_new_protected:Npn \__MOdiagram_get_orbital_label:n #1 + { + \tl_clear:N \l__MOdiagram_tmpa_tl + \tl_clear:N \l__MOdiagram_tmpb_tl + \prop_get:NnNT \l__MOdiagram_orbital_label_prop { #1 } \l__MOdiagram_tmpa_tl + { + \__MOdiagram_node:x + { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl } + at ( #1 . south ) + { + \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl + \tl_use:N \l__MOdiagram_tmpa_tl + } ; + } + } + +\keys_define:nn { MOdiagram / label } + { + 1sleft .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sleft } { #1 } } , + 1sright .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sright } { #1 } } , + 2sleft .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sleft } { #1 } } , + 2sright .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sright } { #1 } } , + 2pxleft .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxleft } { #1 } } , + 2pxright .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxright } { #1 } } , + 2pyleft .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyleft } { #1 } } , + 2pyright .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyright } { #1 } } , + 2pzleft .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzleft } { #1 } } , + 2pzright .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzright } { #1 } } , + 1sigma .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma } { #1 } } , + 1sigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* } { #1 } } , + 2sigma .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma } { #1 } } , + 2sigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* } { #1 } } , + 2psigma .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma } { #1 } } , + 2psigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { #1 } } , + 2piy .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy } { #1 } } , + 2piy* .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* } { #1 } } , + 2piz .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz } { #1 } } , + 2piz* .code:n = + { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* } { #1 } } + } + +\char_set_catcode_math_subscript:N \@ +\cs_new_protected:Npn \__MOdiagram_set_labels: + { + \bool_if:NT \l__MOdiagram_AO_labels_bool + { + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sleft } { 1s } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sright } { 1s } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sleft } { 2s } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sright } { 2s } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxleft } { 2p$@x$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxright } { 2p$@x$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyleft } { 2p$@y$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyright } { 2p$@y$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzleft } { 2p$@z$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzright } { 2p$@z$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma } { 1\chemsigma$@s$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* } { 1\chemsigma$^*@s$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma } { 2\chemsigma$@s$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* } { 2\chemsigma$^*@s$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma } { 2\chemsigma$@x$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { 2\chemsigma$^*@x$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy } { 2\chempi$@y$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* } { 2\chempi$^*@y$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz } { 2\chempi$@z$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* } { 2\chempi$^*@z$ } + } + } +\char_set_catcode_letter:N \@ + +% --------------------------------------------------------------------------- % +% electron colours +\prop_new:N \l__MOdiagram_electron_color_prop +\tl_new:N \l__MOdiagram_electron_current_color_tl + +\cs_new:Npn \__MOdiagram_electron_color_set:n #1 + { \keys_set:nn { MOdiagram / color } { #1 } } + +\cs_new_protected:Npn \__MOdiagram_get_electron_color:n #1 + { + \tl_clear:N \l__MOdiagram_tmpa_tl + \tl_clear:N \l__MOdiagram_tmpb_tl + \prop_get:NnNT \l__MOdiagram_electron_color_prop { #1 } \l__MOdiagram_tmpa_tl + { \tl_set_eq:NN \l__MOdiagram_electron_current_color_tl \l__MOdiagram_tmpa_tl } + } + +\keys_define:nn { MOdiagram / color } + { + 1sleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sleft } { #1 } } , + 1sright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sright } { #1 } } , + 2sleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sleft } { #1 } } , + 2sright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sright } { #1 } } , + 2pxleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pxleft } { #1 } } , + 2pxright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pxright } { #1 } } , + 2pyleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pyleft } { #1 } } , + 2pyright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pyright } { #1 } } , + 2pzleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pzleft } { #1 } } , + 2pzright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pzright } { #1 } } , + 1sigma .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sigma } { #1 } } , + 1sigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sigma* } { #1 } } , + 2sigma .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sigma } { #1 } } , + 2sigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sigma* } { #1 } } , + 2psigma .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2psigma } { #1 } } , + 2psigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2psigma* } { #1 } } , + 2piy .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piy } { #1 } } , + 2piy* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piy* } { #1 } } , + 2piz .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piz } { #1 } } , + 2piz* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piz* } { #1 } } + } + +% --------------------------------------------------------------------------- % +% electron positions +\prop_new:N \l__MOdiagram_electron_up_prop + +\cs_new:Npn \__MOdiagram_electron_up_set:n #1 + { \keys_set:nn { MOdiagram / up-pos } { #1 } } + +\cs_new_protected:Npn \__MOdiagram_get_electron_up:n #1 + { + \tl_clear:N \l__MOdiagram_tmpa_tl + \tl_clear:N \l__MOdiagram_tmpb_tl + \prop_get:NnNT \l__MOdiagram_electron_up_prop { #1 } \l__MOdiagram_tmpa_tl + { \tl_set_eq:NN \l__MOdiagram_AO_up_electron_tl \l__MOdiagram_tmpa_tl } + } + +\keys_define:nn { MOdiagram / up-pos } + { + 1sleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sleft } { #1 } } , + 1sright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sright } { #1 } } , + 2sleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sleft } { #1 } } , + 2sright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sright } { #1 } } , + 2pxleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pxleft } { #1 } } , + 2pxright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pxright } { #1 } } , + 2pyleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pyleft } { #1 } } , + 2pyright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pyright } { #1 } } , + 2pzleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pzleft } { #1 } } , + 2pzright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pzright } { #1 } } , + 1sigma .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sigma } { #1 } } , + 1sigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sigma* } { #1 } } , + 2sigma .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sigma } { #1 } } , + 2sigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sigma* } { #1 } } , + 2psigma .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2psigma } { #1 } } , + 2psigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2psigma* } { #1 } } , + 2piy .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piy } { #1 } } , + 2piy* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piy* } { #1 } } , + 2piz .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piz } { #1 } } , + 2piz* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piz* } { #1 } } + } + +\prop_new:N \l__MOdiagram_electron_down_prop + +\cs_new:Npn \__MOdiagram_electron_down_set:n #1 + { \keys_set:nn { MOdiagram / down-pos } { #1 } } + +\cs_new_protected:Npn \__MOdiagram_get_electron_down:n #1 + { + \tl_clear:N \l__MOdiagram_tmpa_tl + \tl_clear:N \l__MOdiagram_tmpb_tl + \prop_get:NnNT \l__MOdiagram_electron_down_prop { #1 } \l__MOdiagram_tmpa_tl + { \tl_set_eq:NN \l__MOdiagram_AO_down_electron_tl \l__MOdiagram_tmpa_tl } + } + +\keys_define:nn { MOdiagram / down-pos } + { + 1sleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sleft } { #1 } } , + 1sright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sright } { #1 } } , + 2sleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sleft } { #1 } } , + 2sright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sright } { #1 } } , + 2pxleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pxleft } { #1 } } , + 2pxright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pxright } { #1 } } , + 2pyleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pyleft } { #1 } } , + 2pyright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pyright } { #1 } } , + 2pzleft .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pzleft } { #1 } } , + 2pzright .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pzright } { #1 } } , + 1sigma .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sigma } { #1 } } , + 1sigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sigma* } { #1 } } , + 2sigma .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sigma } { #1 } } , + 2sigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sigma* } { #1 } } , + 2psigma .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2psigma } { #1 } } , + 2psigma* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2psigma* } { #1 } } , + 2piy .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piy } { #1 } } , + 2piy* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piy* } { #1 } } , + 2piz .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piz } { #1 } } , + 2piz* .code:n = + { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piz* } { #1 } } + } + +% --------------------------------------------------------------------------- % +% energy axis +\dim_new:N \l_energy_axis_dim +\dim_set:Nn \l_energy_axis_dim { 0pt } + +\tl_new:N \l__MOdiagram_Eaxis_head_tl +\tl_set:Nn \l__MOdiagram_Eaxis_head_tl { latex } +\tl_new:N \l__MOdiagram_Eaxis_title_tl + +\bool_new:N \l__MOdiagram_Eaxis_title_bool +\bool_set_false:N \l__MOdiagram_Eaxis_title_bool + +\NewDocumentCommand \__MOdiagram_EnergyAxis: { o } + { + \IfNoValueF { #1 } { \keys_set:nn { MOdiagram / axis } { #1 } } + \__MOdiagram_draw:f { - \tl_use:N \l__MOdiagram_Eaxis_head_tl } + (\l_energy_axis_dim , \g__MOdiagram_min_energy_dim - 1cm ) + -- + (\l_energy_axis_dim , \g__MOdiagram_max_energy_dim + 1cm ) + \bool_if:NT \l__MOdiagram_Eaxis_title_bool + { node [ above ] { \tl_use:N \l__MOdiagram_Eaxis_title_tl } } + ; + } + +\keys_define:nn { MOdiagram / axis } + { + title .code:n = + { + \bool_set_true:N \l__MOdiagram_Eaxis_title_bool + \tl_set:Nn \l__MOdiagram_Eaxis_title_tl { #1 } + } , + title .default:n = energy , + head .tl_set:N = \l__MOdiagram_Eaxis_head_tl , + head .default:n = > + } + +% --------------------------------------------------------------------------- % +% tikz helper functions +\cs_new:Npn \__MOdiagram_node:n #1 + { \node [ #1 ] } +\cs_generate_variant:Nn \__MOdiagram_node:n { f,x } + +\cs_new:Npn \__MOdiagram_draw:n #1 + { \draw [ #1 ] } +\cs_generate_variant:Nn \__MOdiagram_draw:n { f } + +\cs_new:Npn \__MOdiagram_tikz:nn #1 + { \tikz [ #1 ] } +\cs_generate_variant:Nn \__MOdiagram_tikz:nn { fn,xn } + +\cs_new:Npn \__MOdiagram_tikzpicture:n #1 + { \tikzpicture [ #1 ] } +\cs_generate_variant:Nn \__MOdiagram_tikzpicture:n { f } + +\tex_endinput:D + +% --------------------------------------------------------------------------- % +Version history +2011/09/25 version 0.1 - first upload to CTAN +2011/10/27 version 0.2 - \atom, \molecule, \AO, \EnergyAxis only defined within + the MOdiagram environment + - bugfix in energy splitting process + - bugfix: wrong labelling of plain empty orbitals + - different values for energy gain and loss possible + - default values for the AO and MO; if empty values are + used, the ";" and "," can be omitted + - default node names for the arbitrary AOs + - horizontal shift of electrons possible + - customization of atom- and molecule names possible +2013/04/28 version 0.2c - fix: adapt to deprecated expl3 command +2014/05/12 version 0.2d - fix: adapt to deprecated expl3 command + - change dependency from `textgreek' to `chemgreek' +2014/06/28 version 0.2e - fix: adapt to deprecated expl3 command +2015/07/19 version 0.2f - fix: adapt to deprecated expl3 command +2015/09/23 version 0.2g - fix: adapt to deprecated expl3 command + +TODO +- 3s, 3p , 3sMO , 3pMO , 4s , sp3 +- energy axis: ticks? at orbital heights? +- electron configuration +- localisation for the energy axis title using the translator package +- Default-Einheit (bislang cm) ändern können? diff --git a/macros/latex/contrib/modiagram/modiagram_en.pdf b/macros/latex/contrib/modiagram/modiagram_en.pdf Binary files differnew file mode 100644 index 0000000000..d63a233e3a --- /dev/null +++ b/macros/latex/contrib/modiagram/modiagram_en.pdf diff --git a/macros/latex/contrib/modiagram/modiagram_en.tex b/macros/latex/contrib/modiagram/modiagram_en.tex new file mode 100644 index 0000000000..3d5cc900ed --- /dev/null +++ b/macros/latex/contrib/modiagram/modiagram_en.tex @@ -0,0 +1,1282 @@ +% arara: pdflatex +% arara: pdflatex +% -------------------------------------------------------------------------- +% the MODIAGRAM package +% +% easy creation of molecular orbital diagrams +% +% -------------------------------------------------------------------------- +% Clemens Niederberger +% Web: https://www.bitbucket.org/cgnieder/modiagram +% E-Mail: contact@mychemistry.eu +% -------------------------------------------------------------------------- +% If you have any ideas, questions, suggestions or bugs to report, please +% feel free to contact me. +% -------------------------------------------------------------------------- +% Copyright 2011--2015 Clemens Niederberger +% +% This work may be distributed and/or modified under the +% conditions of the LaTeX Project Public License, either version 1.3 +% of this license or (at your option) any later version. +% The latest version of this license is in +% http://www.latex-project.org/lppl.txt +% and version 1.3 or later is part of all distributions of LaTeX +% version 2005/12/01 or later. +% +% This work has the LPPL maintenance status `maintained'. +% +% The Current Maintainer of this work is Clemens Niederberger. +% +% This work consists of the files modiagram.sty, modiagram_en.tex, +% README and the derived file modiagram_en.pdf. +% -------------------------------------------------------------------------- +\documentclass[load-preamble+]{cnltx-doc} +\usepackage[utf8]{inputenc} +\usepackage{modiagram} + +\setcnltx{ + package = modiagram , + authors = Clemens Niederberger , + email = contact@mychemistry.eu , + url = https://bitbucket.org/cgnieder/modiagram/ , + add-cmds = { + AO, + atom, + connect, + EnergyAxis, + molecule, + MOsetup + } , + add-envs = { MOdiagram } , + add-silent-cmds = { + ch, + draw, + chlewis, + node, + textcolor, + chemsigma, + chemSigma + } , + abstract = {% + \begin{MOdiagram}[style=fancy,distance=7cm,AO-width=15pt,labels,names] + \atom[N]{left}{ 2p = {0;up,up,up} } + \atom[O]{right}{ 2p = {2;pair,up,up} } + \molecule[NO]{ + 2pMO = {1.8,.4;pair,pair,pair,up}, + color = { 2piy*=red } + } + \end{MOdiagram} + } +} + +\defbibheading{bibliography}{\addsec{References}} + +\usepackage{booktabs} + +\usepackage{acro} +\DeclareAcronym{AO}{ + short = AO , + long = atomic orbital +} +\DeclareAcronym{MO}{ + short = MO , + long = molecular orbital +} + +\expandafter\def\csname libertine@figurestyle\endcsname{LF} +\usepackage[libertine]{newtxmath} +\expandafter\def\csname libertine@figurestyle\endcsname{OsF} + +\usepackage{chemmacros,chemformula} +\chemsetup{ + greek = newtx, + modules = units +} +\setchemformula{format=\libertineLF} + +\NewDocumentCommand \AOinline { o m } + {% + \begingroup + \IfNoValueTF{#1} + {\MOsetup{ style=square,AO-width=8pt }}% + {\MOsetup{ style=square,AO-width=8pt , #1 }}% + \begin{MOdiagram} + \AO{s}{0;#2} + \end{MOdiagram}% + \endgroup + } + +\newcommand*\TikZ{Ti\textit{k}Z} + +\begin{document} + +\section{Licence, Requirements} +\license + +\modiagram\ uses \bnd{l3kernel}~\cite{bnd:l3kernel} and +\bnd{l3packages}~\cite{bnd:l3packages}. It also uses \TikZ~\cite{pkg:pgf} and +the package \pkg{chemgreek}~\cite{pkg:chemgreek} bundle. Additionally the +\TikZ\ libraries \code{calc} and \code{arrows} are loaded. Knowledge of +\TikZ\ is helpful. + +\section{Motivation} +This package has been written as a reaction to a question on +\url{http://tex.stackexchange.com/}. To be more precise: as a reaction to the +question +``\href{http://tex.stackexchange.com/questions/13863/molecular-orbital-diagrams-in-latex}% +{Molecular orbital diagrams in LaTeX}.'' There it says +\begin{cnltxquote} + I'm wondering if anyone has seen a package for drawing (qualitative) + molecular orbital splitting diagrams in \LaTeX? Or if there exist any + packages that can be easily re-purposed to this task? + + Otherwise, I think I'll have a go at it in \TikZ. +\end{cnltxquote} +The problem was solved using \TikZ, since no package existed for that purpose. +For one thing \modiagram\ is intended to fill this gap. I also found it very +tedious, to make all this copying and pasting when I needed a second, third, +\ldots\ diagram. \modiagram\ took care of that. + + +\section{Main Commands} +All molecular orbital (MO) diagrams are created using the environment +\env{MOdiagram}{}. + +\subsection{The \cs*{atom} Command} +\begin{commands} + \command{atom}[\oarg{name}\Marg{\meta{left}|\meta{right}}\marg{AO-spec}] + Place an \acs{AO} in the diagram. \meta{name} is caption of the atom, + \meta{left} and \meta{right} determine the placement in the diagram, + \meta{AO-spec} is the specification of the \ac{AO}. +\end{commands} + +Let's take a look at an example: +\begin{example}[side-by-side] + \begin{MOdiagram} + \atom{right}{ + 1s = { 0; pair} , + 2s = { 1; pair} , + 2p = {1.5; up, down } + } + \end{MOdiagram} +\end{example} + +As you can see, the argument \meta{AO-spec} is essential to create the actual +orbitals and the electrons within. You can use these key/value pairs to specify +what you need: +\begin{options} + \keychoice{1s}{\{\meta{rel-energy}; \meta{el-spec}\}} + Energy level and electron specifications for the 1s orbital. + \keychoice{2s}{\{\meta{rel-energy}; \meta{el-spec}\}} + Energy level and electron specifications for the 2s orbital. + \keychoice{2p}{\{\meta{rel-energy}; \meta{x el-spec}{,} \meta{y el-spec}{,} + \meta{z el-spec}\}} + Energy level and electron specifications for the 2p orbitals. +\end{options} +\meta{el-spec} can have the values \code{pair}, \code{up} and \code{down} or +can be left empty. \meta{rel-energy} actually is the $y$ coordinate and shifts +the \ac{AO} vertically by \meta{rel-energy} \si{\centi\metre}. + +The argument \meta{left}/\meta{right} is important, when p~orbitals are used. +For instance compare the following example to the one before: +\begin{example}[side-by-side] + \begin{MOdiagram} + \atom{left}{ + 1s = { 0; pair} , + 2s = { 1; pair} , + 2p = {1.5; up, down } + } + \end{MOdiagram} +\end{example} + +When both variants are used one can also see, that the right atom is shifted to +the right (hence the naming). The right atom is shifted by \SI{4}{\centi\metre} +per default and can be adjusted individually, see page~\pageref{option:distance}. +\begin{example} + \begin{MOdiagram} + \atom{left}{ + 1s = { 0; pair} , + 2s = { 1; pair} , + 2p = {1.5; up, down } + } + \atom{right}{ + 1s = { 0; pair} , + 2s = { 1; pair} , + 2p = {1.5; up, down } + } + \end{MOdiagram} +\end{example} +With the command \cs{molecule} (section~\ref{ssec:molecule}) the reason for the +shift becomes clear. + +Any of the arguments for the \ac{AO} can be left empty or be omitted. +\begin{example}[side-by-side] + Without argument: default height, full:\par + \begin{MOdiagram} + \atom{left}{1s, 2s, 2p} + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + empty argument: default height, empty:\par + \begin{MOdiagram} + \atom{left}{1s=, 2s=, 2p=} + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + using some values:\par + \begin{MOdiagram} + \atom{left}{1s, 2s=1, 2p={;,up} } + \end{MOdiagram} +\end{example} + +\subsection{The \cs*{molecule} Command}\label{ssec:molecule} +\begin{commands} + \command{molecule}[\oarg{name}\marg{MO-spec}] + Place a \acs{MO} in the diagram. \meta{name} is caption of the molecule, + \meta{MO-spec} is the specification of the \ac{MO}. +\end{commands} + +An example first: +\begin{example}[side-by-side] + \begin{MOdiagram} + \atom{left} { 1s = { 0; up } } + \atom{right}{ 1s = { 0; up } } + \molecule { 1sMO = {.75; pair } } + \end{MOdiagram} +\end{example} +The command \cs{molecule} connects the \acp{AO} with the bonding and +anti-bondung \acp{MO}. \cs{molecule} can only be used \emph{after} one has +set \emph{both} atoms since the orbitals that are to be connected must be +known. + +The argument \meta{MO-spec} accepts a comma separated list of key/value pairs: +\begin{options} + \keychoice{1sMO}{\{\meta{energy gain}/\meta{energy loss}; \meta{s + el-spec}{,} \meta{s* el-spec}\}} + connects the \acp{AO} specified by \option{1s}. + \keychoice{2sMO}{\{\meta{energy gain}/\meta{energy loss}; \meta{s + el-spec}{,} \meta{s* el-spec}\}} + connects the \acp{AO} specified by \option{2s} + \keychoice{2pMO}{\{\meta{s energy gain}/\meta{s energy loss}{,} \meta{p + energy gain}/\meta{p energy loss}; \meta{s el-spec}{,} \meta{py + el-spec}{,} \meta{pz el- spec}{,} \meta{py* el-spec}{,} \meta{pz* + el-spec}{,} \meta{s* el-spec}\}} + connects the \acp{AO} specified by \option{2p}. +\end{options} + +Obviously the regarding \acp{AO} must have been set in order to connect them. +This for example won't work: +\begin{sourcecode} + \begin{MOdiagram} + \atom{left} { 1s = 0 } + \atom{right}{ 1s = 0 } + \molecule { 2sMO = .75 } + \end{MOdiagram} +\end{sourcecode} +The value used in \meta{energy gain} determines how many \si{\centi\metre} the +bonding \ac{MO} lies below the lower \ac{AO} or how many \si{\centi\metre} the +anti-bondung \ac{MO} lies above the higher \ac{AO}. + +\begin{example}[side-by-side] + same level:\par + \begin{MOdiagram} + \atom{left} { 1s = { 0; up } } + \atom{right}{ 1s = { 0; up } } + \molecule { 1sMO = {.75; pair } } + \end{MOdiagram} + + different levels:\par + \begin{MOdiagram} + \atom{left} { 1s = { 0; up } } + \atom{right}{ 1s = { 1; up } } + \molecule { 1sMO = {.25; pair } } + \end{MOdiagram} +\end{example} + +If you specify \meta{energy loss} you can create non-symmetrical splittings. +Then, the first value (\meta{energy gain}) is used for the bonding \ac{MO} and +the second value (\meta{energy loss}) is used for the anti-bonding \ac{MO}. +\begin{example}[side-by-side] + \begin{MOdiagram} + \atom{left} { 1s = { 0; up } } + \atom{right}{ 1s = { 0; up } } + \molecule { 1sMO = {.75/.25; pair } } + \end{MOdiagram} + + \begin{MOdiagram} + \atom{left} { 1s = { 0; up } } + \atom{right}{ 1s = { 1; up } } + \molecule { 1sMO = {.25/.75; pair } } + \end{MOdiagram} +\end{example} + +Please be aware, that you have to specify \emph{two} such values or pairs with +\option{2pMO}: the splitting of the \chemsigma\ orbitals and the splitting of +the \chempi\ orbitals. +\begin{example} + \begin{MOdiagram} + \atom{left} { 2p = { 0; up, up } } + \atom{right}{ 2p = { 1; up, up } } + \molecule { 2pMO = { 1.5, .75; pair, up, up } } + \end{MOdiagram} +\end{example} + +The complete \ac{MO} diagram for triplett dioxygen now could look something +like that: +\begin{example} + \begin{MOdiagram} + \atom{left}{ + 1s, 2s, 2p = {;pair,up,up} + } + \atom{right}{ + 1s, 2s, 2p = {;pair,up,up} + } + \molecule{ + 1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up} + } + \end{MOdiagram} +\end{example} + +\subsection{The Naming Scheme}\label{Namensgebung} +Since one wants to be able to put labels to the orbitals and since they are +nodes in a \env*{tikzpicture}, the internal naming scheme is important. It +closely follows the function: +\begin{center} + \begin{MOdiagram}[ + distance = 6cm, + AO-width = 20pt, + labels-fs = \ttfamily\footnotesize, + labels-style = {yshift=10pt} + ] + \atom{left}{ + 1s = 0 , + 2s = 2 , + 2p = 5 , + label = { + 1sleft = {1sleft} , + 2sleft = {2sleft} , + 2pxleft = {2pxleft} , + 2pyleft = {2pyleft} , + 2pzleft = {2pzleft} + } + } + \atom{right}{ + 1s = 0 , + 2s = 2 , + 2p = 5 , + label = { + 1sright = {1sright} , + 2sright = {2sright} , + 2pxright = {2pxright} , + 2pyright = {2pyright} , + 2pzright = {2pzright} + } + } + \molecule{ + 1sMO = .5 , + 2sMO = .5 , + 2pMO = {1.5,.5} , + label = { + 1sigma = {1sigma} , + 1sigma* = {1sigma*} , + 2sigma = {2sigma} , + 2sigma* = {2sigma*} , + 2psigma = {2psigma} , + 2psigma* = {2psigma*} , + 2piy = {2piy} , + 2piy* = {2piy*} , + 2piz = {2piz} , + 2piz* = {2piz*} + } + } + \end{MOdiagram} +\end{center} + +With these names it is possible to reference the orbitals with the known \TikZ +commands: +\begin{example}[side-by-side] + \begin{MOdiagram} + \atom{left} { 1s = 0 } + \atom{right}{ 1s = 0 } + \molecule { 1sMO = .75 } + \draw[<->,red,semithick] + (1sigma.center) -- (1sigma*.center) ; + \draw[red] + (1sigma*) ++ (2cm,.5cm) node {splitting} ; + \end{MOdiagram} +\end{example} + +\begin{example} + \begin{MOdiagram} + \atom{left} { 1s = 0 } + \atom{right}{ 1s = 0 } + \molecule { 1sMO = .75 } + \draw[draw=blue,very thick,fill=blue!40,opacity=.5] + (1sigma*) circle (8pt); + \draw[<-,shorten <=8pt,shorten >=15pt,blue] + (1sigma*) --++(2,1) node {anti-bonding MO}; + \end{MOdiagram} +\end{example} + +\subsection{Placing AOs and MOs Arbitrarily}\label{ssec:AO_MO_irgendwo} +The standard orbitals are not always sufficient in order to draw a correct +\ac{MO} diagram. For example in the \ac{MO} diagram of \ch{XeF2} one would +need the part that illustrates the interaction between the bonding and +anti-bonding combination of two p orbitals of Flourine with one p orbital of +Xenon: + +\begin{center} + \begin{MOdiagram}[names] + \atom[\chlewis{0.}{F}\hspace*{5mm}\chlewis{180.}{F}]{left}{ + 1s=.2;up,up-el-pos={1sleft=.5} + } + \atom[Xe]{right}{1s=1.25;pair} + \molecule[\ch{XeF2}]{1sMO={1/.25;pair}} + \AO(1cm){s}{0;up} + \AO(3cm){s}{0;pair} + \connect{ AO1 & AO2 } + \node[right,xshift=4mm] at (1sigma) {\footnotesize bonding}; + \node[above] at (AO2.90) {\footnotesize non-bonding}; + \node[above] at (1sigma*.90) {\footnotesize anti-bonding}; + \end{MOdiagram} +\end{center} + +To create diagrams like this there is the following command, which draws a single +\ac{AO}: +\begin{commands} + \command{AO}[\oarg{name}\darg{xshift}\marg{type}\oarg{options}\Marg{\meta{energy}; + \meta{el-spec}}] + Place an \acs{AO} in the diagram. \meta{<name>} (optional) is the name of + the node; if not specified, \code{AO\#} is used where \code{\#} is a + consecutive number. \meta{xshift} is the vertical position of the orbital(s), + a \TeX\ dimension. \meta{type} can be \code{s} or \code{p}. + \meta{options} is a list of key/value pairs with which the \ac{AO} can be + customized, see section~\ref{ssec:AO_anpassen}. \meta{AO-spec} is the + specification of the \ac{AO}. +\end{commands} + +Depending on the \meta{type} one s or three p orbitals are drawn. +\begin{example}[side-by-side] + \begin{MOdiagram} + \AO{s}{0;} + \AO(-20pt){p}{1;pair,up,down} + \end{MOdiagram} +\end{example} + +If one wants to place such an \ac{AO} at the position of an atom, one has to +know their \meta{xshift}. They have predefined values (also see +section~\ref{orbital-positionen}):\label{xshift} +\begin{itemize} + \item atom left: \SI{1}{\centi\metre} + \item molecule: \SI{3}{\centi\metre} + \item atom right: \SI{5}{\centi\metre} +\end{itemize} + +\begin{example}[side-by-side] + \begin{MOdiagram} + \atom{left} {1s=0} + \atom{right}{1s=0} + \molecule {1sMO=1} + \AO(1cm){s}{2} + \AO(3cm){s}{2} + \AO(5cm){s}{2} + \end{MOdiagram} +\end{example} + +Within the p orbitals there is an additional shift by \SI{20}{pt} per orbital. +This is equivalent to a double shift by the length \code{AO-width} (see +section~\ref{option:AO-width}): +\begin{example} + \begin{MOdiagram} + \atom{left} {2p=0} + \atom{right}{2p=0} + % above the left atom: + \AO(1cm) {s}{ .5} + \AO(1cm-20pt){s}{ 1;up} + \AO(1cm-40pt){s}{1,5;down} + % above the right atom: + \AO(1cm) {s}{ .5} + \AO(5cm+20pt){s}{ 1;up} + \AO(5cm+40pt){s}{1.5;down} + \end{MOdiagram} +\end{example} + +The \acp{AO} created with \cs{AO} also can be connected. For this you can use +the \TikZ\ command \cs*{draw}, of course. You can use the predefined node +names\ldots +\begin{example} + \begin{MOdiagram} + \AO{s}{0} \AO(2cm){s}{1} + \AO{s}{2} \AO(2cm){s}{1.5} + \draw[red] (AO1.0) -- (AO2.180) (AO3.0) -- (AO4.180); + \end{MOdiagram} +\end{example} +\ldots\ or use own node names +\begin{example} + \begin{MOdiagram} + \AO[a]{s}{0} \AO[b](2cm){s}{1} + \AO[c]{s}{2} \AO[d](2cm){s}{1.5} + \draw[red] (a.0) -- (b.180) (c.0) -- (d.180); + \end{MOdiagram} +\end{example} + +The predefined names are \code{AO1}, \code{AO2} \etc for the type \code{s} and +\code{AO1x}, \code{AO1y}, \code{AO1z}, \code{AO2x} \etc\ for the type +\code{p}. Nodes of the type \code{p} get an \code{x}, \code{y} or \code{z} if +you specify your own name, too. +\begin{example} + \begin{MOdiagram} + \AO{p}{0} + \draw[<-,shorten >=5pt] (AO1y.-90) -- ++ (.5,-1) node {y}; + \end{MOdiagram} + and + \begin{MOdiagram} + \AO[A]{p}{0} + \draw[<-,shorten >=5pt] (Ay.-90) -- ++ (.5,-1) node {y}; + \end{MOdiagram} +\end{example} + +However, if you want the lines to be drawn in the same style as the ones +created by \cs{molecule}\footnote{which can be customized, see + page~\pageref{option:lines}}, you should use the command \cs{connect}. +\begin{commands} + \command{connect}[\marg{AO-connect}] + Connects the specified \acp{AO}. \meta{AO-connect} is comma separated + list of node name pairs connected with \code{\&}. +\end{commands} +This command expects a comma separated list of node name pairs that are to be +connected. The names have to be connected with a \code{\&}: +\begin{example}[side-by-side] + \begin{MOdiagram} + \AO{s}{0;} \AO(2cm){s}{1;} + \AO{s}{2;} \AO(2cm){s}{1.5;} + \connect{ AO1 & AO2, AO3 & AO4 } + \end{MOdiagram} +\end{example} + +Some things still need to be said: \cs{connect} adds the anchor \code{east} to +the first name and the anchor \code{west} to the second one. This means a +connection only makes sense from the left to the right. However, you can add +own anchors using the usual \TikZ\ way: +\begin{example} + \begin{tikzpicture} + \draw (0,0) node (a) {a} ++ (1,0) node (b) {b} + ++ (0,1) node (c) {c} ++ (-1,0) node (d) {d} ; + \connect{ a.90 & d.-90, c.180 & d.0 } + \end{tikzpicture} +\end{example} + +\subsection{The Positioning Scheme}\label{orbital-positionen} +The figure below shows the values of the $x$ coordinates of the orbitals +depending on the values of \meta{distance} (\meta{dist}) and \meta{AO-width} +(\meta{AO}). In sections~\ref{option:distance} and \ref{option:AO-width} these +lengths and how they can be changed are discussed. +\begin{center} + \begin{MOdiagram}[ + AO-width = 22pt , + labels-fs = \ttfamily\tiny , + labels-style = {text width=40pt,align=center,yshift=11pt}] + \atom{left}{ + 1s = 0 , + 2s = 2 , + 2p = 5.5 , + label = { + 1sleft = {1cm} , + 2sleft = {1cm} , + 2pxleft = {1cm - 4*\meta{AO}} , + 2pyleft = {1cm - 2*\meta{AO}} , + 2pzleft = {1cm} + }} + \atom{right}{ + 1s = 0 , + 2s = 2 , + 2p = 5.5 , + label = { + 1sright = {1cm + \meta{dist}} , + 2sright = {1cm + \meta{dist}} , + 2pxright = {1cm+ \meta{dist}} , + 2pyright = {1cm + \meta{dist} + 2*\meta{AO}} , + 2pzright = {1cm + \meta{dist} + 4*\meta{AO}} + }} + \molecule{ + 1sMO = .5 , + 2sMO = .5 , + 2pMO = {2,.75} , + label = { + 1sigma = {.5*\meta{dist} + 1cm} , + 1sigma* = {.5*\meta{dist} + 1cm} , + 2sigma = {.5*\meta{dist} + 1cm} , + 2sigma* = {.5*\meta{dist} + 1cm} , + 2psigma = {.5*\meta{dist} + 1cm} , + 2psigma* = {.5*\meta{dist} + 1cm} , + 2piy = {.5*\meta{dist} + 1cm - \meta{AO}} , + 2piy* = {.5*\meta{dist} + 1cm - \meta{AO}} , + 2piz = {.5*\meta{dist} + 1cm + \meta{AO}} , + 2piz* = {.5*\meta{dist} + 1cm + \meta{AO}} + } + } + \end{MOdiagram} +\end{center} + +\subsection{Default Values} +If you leave the arguments (or better: values) for the specification of the +\ac{AO} or \ac{MO} empty or omit them, default values are used. The table below +shows you, which ones. +\begin{center} + \small + \begin{tabular}{l>{\ttfamily}l>{\ttfamily}l>{\ttfamily}l} + \toprule & + \normalfont\bfseries\ac{AO}/\ac{MO} & + \normalfont\bfseries omitted & + \normalfont\bfseries empty \\ + \midrule + syntax: + & & 1s & 1s= \\ + \midrule + & 1s & \{0;pair\} & \{0;\} \\ + & 2s & \{2;pair\} & \{2;\} \\ + & 2p & \{5;pair,pair,pair\} & \{5;,{},\} \\ + \midrule + & 1sMO & \{.5;pair,pair\} & \{.5;,\} \\ + & 2sMO & \{.5;pair,pair\} & \{.5;,\} \\ + & 2pMO & \{1.5,.5;pair,pair,pair,pair,pair,pair\} & \{1.5,.5;{},{},{},{},{},\} \\ + \bottomrule + \end{tabular} +\end{center} + +This is similar for the \cs{AO} command (page~\pageref{ssec:AO_MO_irgendwo}); +it needs a value for \meta{energy}, though. + +\begin{center} + \small + \begin{tabular}{>{\ttfamily}l>{\ttfamily}l>{\ttfamily}l} + \toprule + \bfseries\meta{type} & \bfseries \meta{el-spec} \\ + \midrule + s & pair \\ + p & pair,pair,pair \\ + \bottomrule + \end{tabular} +\end{center} + +Compare these examples: +\begin{example}[side-by-side] + \begin{MOdiagram} + \atom{left} { 1s={0;pair} } + \atom{right}{ 1s } + \end{MOdiagram} + + \hrulefill + + \begin{MOdiagram} + \atom{left}{ 1s=1 } + \atom{right}{ 1s= } + \end{MOdiagram} +\end{example} + +\section{Customization} +The options of the section~\ref{ssec:umgebungs_optionen} can be set global as +package option, \ie, with \cs*{usepackage}\oarg{options}\Marg{modiagram}, or +via the setup command \cs{MOsetup}\marg{options}. + +\subsection{Environment Options}\label{ssec:umgebungs_optionen} +There are some options with which the layout of the \ac{MO} diagrams can be +changed: +\begin{options} + \keyval{style}{type} + change the style of the orbitals and the connecting lines, + section~\ref{option:style}. + \keyval{distance}{dim} + distance betwen left and right atom, + section~\ref{option:distance}. + \keyval{AO-width}{dim} + change the width of orbitals, + section~\ref{option:AO-width}. + \keyval{el-sep}{num} + distance between the electron pair arrows, + section~\ref{option:electrons}. + \keyval{up-el-pos}{num} + position of the spin-up arrow, + section~\ref{option:electrons}. + \keyval{down-el-pos}{num} + position of the spin-down arrow, + section~\ref{option:electrons}. + \keyval{lines}{tikz} + change the \TikZ\ style of the connecting lines, + section~\ref{option:lines}. + \keybool{names} + add captions to the atoms and the molecule, + section~\ref{option:names}. + \keyval{names-style}{tikz} + change the \TikZ\ style of the captions, + section~\ref{option:names_style}. + \keyval{names-style-add}{tikz} + change the \TikZ\ style of the captions, + section~\ref{option:names_style}. + \keybool{labels} + add default labels to the orbitals, + section~\ref{option:labels}. + \keyval{labels-fs}{cs} + change the font size of the labels, + section~\ref{option:labels-fs}. + \keyval{labels-style}{tikz} + change the \TikZ\ style of the labels, + section~\ref{option:labels-style}. +\end{options} +They all are discussed in the following sections. If they're used as options +for the environment, they're set locally and only change that environment. +\begin{sourcecode} + \begin{MOdiagram}[options] + ... + \end{MOdiagram} +\end{sourcecode} + +\subsubsection{Option \option*{style}}\label{option:style} +There are five different styles which can be chosen. +\begin{itemize} + \item\keyis{style}{plain} \AOinline[style=plain]{pair} (default) + \item\keyis{style}{square} \AOinline[style=square]{pair} + \item\keyis{style}{circle} \AOinline[style=circle]{pair} + \item\keyis{style}{round} \AOinline[style=round]{pair} + \item\keyis{style}{fancy} \AOinline[style=fancy]{pair} +\end{itemize} + +Let's take the \ac{MO} diagram of \ch{H2} to illustrate the different styles: +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[style=plain]% default + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[style=square] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[style=circle] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[style=round] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[style=fancy] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\subsubsection{Option \option*{distance}}\label{option:distance} +Depending on labels and captions the \SI{4}{\centi\metre} by which the right +and left atom are separated can be too small. With \key{distance}{dim} the +length can be adjusted. This will change the position of the right atom to +\code{1cm + \meta{dim}} and the position of the molecule is changed to +\code{0.5*(1cm + \meta{dim})}, also see page~\pageref{xshift} and +section~\ref{orbital-positionen}. +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[distance=6cm] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\subsubsection{Option \option*{AO-width}}\label{option:AO-width} +The length \option{AO-width} sets the length of the horizontal line in a +orbital displayed with the \code{plain} style. It's default value is +\SI{10}{pt}. +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[AO-width=15pt] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[style=fancy,AO-width=15pt] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} +By changing the value of \option{AO-width} the positions of the p and the +\chempi\ orbitals also change, see section~\ref{orbital-positionen}. + +\subsubsection{Optionen \option*{el-sep}, \option*{up-el-pos} und + \option*{down-el-pos}} +\label{option:electrons} + +These three options change the horizontal positions of the arrows representing +the electrons in an \ac{AO}/\ac{MO}. The option \key{el-sep}{num} needs a +value between \code{0} and \code{1}. \code{0} means \emph{no} distance between +the arrows and \code{1} \emph{full} distance (with respect to the length +\option{AO-width}, see section~\ref{option:AO-width}). + +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[el-sep=.2]% default + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[el-sep=0] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[el-sep=1] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +The options \key{up-el-pos}{<num>} and \key{down-el-pos}{<num>} can be used +alternatively to place the spin-up and spin-down electron, respectively. +Again they need values between \code{0} and \code{1}. This time \code{0} +means \emph{on the left} and \code{1} means \emph{on the right}. + +\begin{example} + % use package `chemmacros' + \begin{MOdiagram}[up-el-pos=.4,down-el-pos=.6]% default + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\begin{example} + % use package `chemmacros' + \begin{MOdiagram}[up-el-pos=.333,down-el-pos=.667] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\begin{example} + % use package `chemmacros' + \begin{MOdiagram}[up-el-pos=.7,down-el-pos=.3] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\subsubsection{Option \option*{lines}}\label{option:lines} +The option \option{lines} can be used to modify the \TikZ\ style of the +connecting lines: +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[lines={gray,thin}] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\subsubsection{Option \option*{names}}\label{option:names} +If you use the option \option{names} the atoms and the molecule get captions +provided you have used the optional \meta{name} argument of \cs{atom} and/or +\cs{molecule}. +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[names] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\subsubsection{Options \option*{names-style} and \option*{names-style-add}}\label{option:names_style} +These options enable to customize the style of the captions of the atoms and +of the molecule. By default this setting is used: +\key{names-style}{anchor=base}\footnote{Please see ``\TikZ\ and PGF -- Manual + for Version 2.10'' p.\,183 section 16.4.4 (pgfmanual.pdf) for the meaning}. +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[names,names-style={draw=blue}] + \atom[p]{left} { 1s = {;up} } + \atom[b]{right}{ 1s = {;up} } + \molecule[\ch{X2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +With this the default setting is overwritten. As you can see it destroys the +vertical alignment of the nodes. In order to avoid that you can for example +specify \code{text height} and \code{text depth} yourself \ldots +\begin{example} + % use package `chemmacros' + \begin{MOdiagram}[names,names-style={text height=1.5ex, text depth=.25ex, draw=blue}] + \atom[p]{left} { 1s = {;up} } + \atom[b]{right}{ 1s = {;up} } + \molecule[\ch{X2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\ldots, add the \code{anchor} again \ldots +\begin{example} + % use package `chemmacros' + \begin{MOdiagram}[names,names-style={anchor=base, draw=blue}] + \atom[p]{left} { 1s = {;up} } + \atom[b]{right}{ 1s = {;up} } + \molecule[\ch{X2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\ldots\ or use the option \key{names-style-add}. It doesn't overwrite the +current setting but appends the new declaration: +\begin{example} + % use package `chemmacros' + \begin{MOdiagram}[names,names-style-add={draw=blue}] + \atom[p]{left} { 1s = {;up} } + \atom[b]{right}{ 1s = {;up} } + \molecule[\ch{X2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\begin{example} + % use package `chemmacros' + \MOsetup{ + names, + names-style = { + text height = 2.5ex, + text depth = .5ex, + draw = blue!80, + rounded corners + } + } + \begin{MOdiagram} + \atom[p]{left} { 1s = {;up} } + \atom[b]{right}{ 1s = {;up} } + \molecule[\ch{X2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} + \begin{MOdiagram}[names-style-add={fill=blue!20}] + \atom[p]{left} { 1s = {;up} } + \atom[b]{right}{ 1s = {;up} } + \molecule[\ch{X2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\subsubsection{Option \option*{labels}}\label{option:labels} +If you use the option \option{labels} predefined labels are written below the +orbitals. These labels can be changed, see section~\ref{sec:key:label}. +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[labels] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\subsubsection{Option \option*{labels-fs}}\label{option:labels-fs} +Labels are set with the font size \cs*{small}. If you want to change that you +can use the option \option{labels-fs}. +\begin{example} + % use package `chemmacros' + \begin{MOdiagram}[labels,labels-fs=\footnotesize] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +This also allows you to change the font style or font shape of the labels. +\begin{example} + % use package `chemmacros' + \begin{MOdiagram}[labels,labels-fs=\sffamily\footnotesize] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\subsubsection{Option \option*{labels-style}}\label{option:labels-style} +The option \option{labels-style} changes the \TikZ\ style of the nodes within +which the labels are written. +\begin{example} + % use package `chemmacros' + \begin{MOdiagram}[labels,labels-style={blue,yshift=4pt}] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ 1sMO = {.75;pair} } + \end{MOdiagram} +\end{example} + +\subsection{\cs*{atom} and \cs*{molecule} Specific Customizations} +\subsubsection{The \option*{label} Key}\label{sec:key:label} +If you don't want to use the predefined labels, change single labels or use +only one or two labels, you can use the key \option{label}. This option is +used in the \cs{atom} and \cs{molecule} commands in the \meta{AO-spec} or +\meta{MO-spec} argument, respectively. The key awaits a comma separated +key/value list. The names mentioned in section~\ref{Namensgebung} are used as +keys to specify the \ac{AO} that you want to label. +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[labels-fs=\footnotesize] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ + 1sMO = {.75;pair}, + label = { 1sigma = {bonding MO} } + } + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + \begin{MOdiagram}[style=square,distance=6cm] + \atom{left} { 1s = {;up} } + \atom{right}{ 1s = {;up} } + \molecule{ + 1sMO = {.75;pair} , + label = { + 1sigma = \chemsigma, + 1sigma* = \chemsigma$^*$ + } + } + \node[right] at (1sigma.-45) {bonding}; + \node[right] at (1sigma*.45) {anti-bonding}; + \end{MOdiagram} +\end{example} + +If the option is used together with the \option{labels} option +(page~\pageref{option:labels}) single labels are overwritten: +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[labels] + \atom[H]{left} { 1s = {;up} } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ + 1sMO = {.75;pair}, + label = { 1sigma = \textcolor{red}{??} } + } + \end{MOdiagram} +\end{example} + +\subsubsection{The \option*{color} Key}\label{sec:key:color} +Analogous to the \option{label} key the \option{color} key can be used to +display coloured electrons: +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram}[labels-fs=\footnotesize] + \atom[H]{left}{ + 1s, color = { 1sleft = blue } + } + \atom[H]{right}{ + 1s, color = { 1sright = red } + } + \molecule[\ch{H2}]{ + 1sMO, + label = { 1sigma = {bonding MO} }, + color = { 1sigma = green, 1sigma* = cyan } + } + \end{MOdiagram} +\end{example} + +\subsubsection{The \option*{up-el-pos} and \option*{down-el-pos} keys}\label{sec:key:electrons} +The options \option{up-el-pos} and \option{down-el-pos} allow it to shift the +arrows representing the electrons in a single \ac{AO} or \ac{MO} individually. +You need to use values between \code{0} and \code{1}, also see +section~\ref{option:electrons}. +\begin{example}[side-by-side] + % use package `chemmacros' + \begin{MOdiagram} + \atom[H]{left}{ + 1s = {;up}, + up-el-pos = { 1sleft=.5 } + } + \atom[H]{right}{ 1s = {;up} } + \molecule[\ch{H2}]{ + 1sMO = {.75;pair} , + up-el-pos = { 1sigma=.15 } , + down-el-pos = { 1sigma=.85 } + } + \end{MOdiagram} +\end{example} + +\subsection{\cs*{AO} Specific Customizations}\label{ssec:AO_anpassen} +These keys enable to customize orbitals created with \cs{AO}. + +\subsubsection{The \option*{label} Key}\label{key:AO_label} +The key \option{label}\Oarg{\meta{x}/\meta{y}/\meta{z}} allows you to put a +label to the \ac{AO}/\ac{MO}. If you use the type \code{p} you can specify +the orbital you want to label in square brackets: +\begin{example}[side-by-side] + \begin{MOdiagram}[style=square] + \AO{s}[label={s orbital}]{0} + \AO{p}[label[y]=py,label[z]=pz]{1.5} + \end{MOdiagram} +\end{example} + +\subsubsection{The \option*{color} Key}\label{key:AO_color} +Analogous to the \option{label} key there is the key +\option{color}\Oarg{\meta{x}/\meta{y}/\meta{z}} which enables you to choose a +color for the electrons. If you use the type \code{p} you can specify the +orbital in square brackets: +\begin{example}[side-by-side] + \begin{MOdiagram}[style=square] + \AO{s}[color=red]{0} + \AO{p}[color[y]=green,color[z]=cyan]{1.5} + \end{MOdiagram} +\end{example} + +\subsubsection{The \option*{up-el-pos} and \option*{down-el-pos} Keys}\label{key:AO_electrons} +Then there are the keys \option{up-el-pos}\Oarg{\meta{x}/\meta{y}/\meta{z}} +and \option{down-el-pos}\Oarg{\meta{x}/\meta{y}/\meta{z}} with which the +electrons can be shifted horizontally. You can use values between \code{0} +and \code{1}, also see section~\ref{option:electrons}. If you use the type +\code{p} you can specify the orbital in square brackets: +\begin{example}[side-by-side] + \begin{MOdiagram}[style=square] + \AO{s}[up-el-pos=.15]{0} + \AO{p}[up-el-pos[y]=.15,down-el-pos[z]=.15]{1.5} + \end{MOdiagram} +\end{example} + +\subsection{Energy Axis} +Last but not least one might want to add an energy axis to the diagram. For +this there is the command \cs{EnergyAxis}. + +\begin{commands} + \command{EnergyAxis}[\oarg{option}] + Adds an energy axis to the diagram. \meta{options} are key/value pairs to + modify the axis. +\end{commands} + +\begin{example}[side-by-side] + \begin{MOdiagram} + \atom{left} { 1s = {;up} } + \atom{right}{ 1s = {;up} } + \molecule{ 1sMO = {.75;pair} } + \EnergyAxis + \end{MOdiagram} +\end{example} + +For the time being there are two options to modify the axis. +\begin{options} + \keyval{title}{title}\Default{energy} + the axis label. If used without value the default is used. + \keyval{head}{tikz arrow head}\Default{>} + the arrow head; you can use the arrow heads specified in the \TikZ\ library + \code{arrows} (pgfmanual v2.10 pages 256ff.) +\end{options} + +\begin{example}[side-by-side] + \begin{MOdiagram} + \atom{left} { 1s = {;up} } + \atom{right}{ 1s = {;up} } + \molecule{ 1sMO = {.75;pair} } + \EnergyAxis[title] + \end{MOdiagram} +\end{example} + +\begin{example}[side-by-side] + \begin{MOdiagram} + \atom{left} { 1s = {;up} } + \atom{right}{ 1s = {;up} } + \molecule{ 1sMO = {.75;pair} } + \EnergyAxis[title=E,head=stealth] + \end{MOdiagram} +\end{example} + +\section{Examples} +The example from the beginning of section \ref{ssec:AO_MO_irgendwo}. +\begin{example} + % use package `chemmacros' + \begin{MOdiagram}[names] + \atom[\chlewis{0.}{F}\hspace*{5mm}\chlewis{180.}{F}]{left}{ + 1s=.2;up,up-el-pos={1sleft=.5} + } + \atom[Xe]{right}{1s=1.25;pair} + \molecule[\ch{XeF2}]{1sMO={1/.25;pair}} + \AO(1cm){s}{0;up} + \AO(3cm){s}{0;pair} + \connect{ AO1 & AO2 } + \node[right,xshift=4mm] at (1sigma) {\footnotesize bonding}; + \node[above] at (AO2.90) {\footnotesize non-bonding}; + \node[above] at (1sigma*.90) {\footnotesize anti-bonding}; + \end{MOdiagram} +\end{example} + +\begin{example}[outside] + % use package `chemmacros' + \begin{figure}[p] + \centering + \begin{MOdiagram}[style=square,labels,names,AO-width=8pt,labels-fs=\footnotesize] + \atom[\ch{O_a}]{left}{ + 1s, 2s, 2p = {;pair,up,up} + } + \atom[\ch{O_b}]{right}{ + 1s, 2s, 2p = {;pair,up,up} + } + \molecule[\ch{O2}]{ + 1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up}, + color = { 2piy*=red, 2piz*=red } + } + \EnergyAxis + \end{MOdiagram} + \caption{MO diagram of \ch{^3 "\chemSigma-" O2}.} + \end{figure} +\end{example} + +\begin{example}[outside] + % use package `chemmacros' + \begin{figure}[p] + \centering + \MOsetup{style = fancy, distance = 7cm, AO-width = 15pt, labels} + \begin{MOdiagram} + \atom[N]{left}{ + 2p = {0;up,up,up} + } + \atom[O]{right}{ + 2p = {2;pair,up,up} + } + \molecule[NO]{ + 2pMO = {1.8,.4;pair,pair,pair,up}, + color = { 2piy*=red } + } + \EnergyAxis + \end{MOdiagram} + \caption{Part of the MO diagram of \chlewis{180.}{NO}.} + \end{figure} +\end{example} + +\clearpage + +\end{document} |