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diff --git a/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_en.tex b/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_en.tex deleted file mode 100644 index d9526477530..00000000000 --- a/Master/texmf-dist/doc/latex/modiagram/modiagram_doc_en.tex +++ /dev/null @@ -1,1084 +0,0 @@ -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% --------------------------------------------------------------------------- % -% - MOdiagram - modiagram_doc_en.tex - % -% - easy creation of molecular orbital diagrams - % -% --------------------------------------------------------------------------- % -% - Clemens NIEDERBERGER - % -% - 2012/01/23 - % -% --------------------------------------------------------------------------- % -% - http://www.mychemistry.eu/ - % -% - contact@mychemistry.eu - % -% --------------------------------------------------------------------------- % -% - If you have any ideas, questions, suggestions or bugs to report, please - % -% - feel free to contact me. - % -% --------------------------------------------------------------------------- % -% - Copyright 2011-2012 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_doc_de.tex, - % -% - modiagram_doc_de.tex, README - % -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\documentclass{scrartcl} -\usepackage{fontspec,xltxtra} -\usepackage{polyglossia} - \setmainlanguage{english} - \defaultfontfeatures{Scale=MatchLowercase} - \setmainfont[SmallCapsFont=Linux Libertine Capitals O,SlantedFont=Linux Libertine Slanted O]{Linux Libertine O} - \setsansfont[SmallCapsFont=Linux Biolinum Capitals O,SlantedFont=Linux Biolinum Slanted O]{Linux Biolinum O} - \setmonofont{Inconsolata} -\usepackage[dvipsnames]{xcolor} - \colorlet{code}{RawSienna} -\usepackage{modiagram,xspace,siunitx,framed,chemfig,booktabs} -\usepackage[version=3]{mhchem} - -\usepackage{showexpl} -\lstset{ - explpreset={ - language = [LaTeX]TeX, - basicstyle = {\ttfamily\small}, - breaklines = true, - commentstyle = {\color[named]{Gray}}, - backgroundcolor = \color{yellow!20}, - numbers = left, - numberstyle = \tiny, - numberblanklines = true, - numbersep = .3em, - xleftmargin = 1em, - gobble = 1, - keywordstyle = \color{code}, - morekeywords = - { - AO, - atom, - ce, - connect, - draw, - EnergyAxis, - lewis, - Lewis, - molecule, - MOsetup, - node, - textcolor, - textSigma - } - }, - language = [LaTeX]TeX, - basicstyle = {\ttfamily}, - breaklines = true, - commentstyle = {\color[named]{Gray}}, - backgroundcolor = \color{yellow!20}, - numbers = left, - numberstyle = \tiny, - numberblanklines = true, - numbersep = .3em, - xleftmargin = 1em, - gobble = 1, - moredelim = [is][\color{black}]{|}{|}, - keywordstyle = \color{code}, - morekeywords = - { - AO, - atom, - connect, - draw, - EnergyAxis, - molecule, - MOsetup, - usepackage - } -} - -\usepackage{hyperref} -\hypersetup - { - colorlinks = true, - urlcolor = blue!80, - linkcolor = blue!80, - plainpages = false, - bookmarksopen = true, - bookmarksopenlevel = 2, - bookmarksnumbered = true, - pdfauthor = {Clemens Niederberger}, - pdftitle = {MOdiagram - Manual}, - pdfsubject = {Create MO diagrams with LaTeX}, - pdfkeywords = {MOdiagram}, - pdfcreator = {LaTeX} - } - -\newcommand*\MOname{\textsf{MOdiagram}\xspace} -\newcommand*\MOversion{0.2a\xspace} -\newcommand*\MOdate{2012/01/23} - -\newcommand*\paket[1]{\textsf{#1}\footnote{\url{http://www.ctan.org/pkg/#1}}} - -\newcommand*\TikZ{\mbox{Ti\textbf{\textit{k}}Z}\xspace} -\newcommand*\etc{\mbox{etc.}\xspace} -\newcommand*\ie{\mbox{i.e.}\xspace} - -\newlength\marginnotewidth -\NewDocumentCommand\marginnote { sm } {% - \settowidth\marginnotewidth{\small\color{red}#2} - \addtolength\marginnotewidth{20pt} - \noindent\makebox[0cm]{\hskip-\marginnotewidth\small\color{red}#2}% - \IfBooleanF{#1}{\hspace{\parindent}}% -} - -\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 - } - -\begin{document} - -\begin{titlepage} - \centering - \Huge MOdiagram v\MOversion - \vskip.5cm - \Large\MOdate - \vskip.5cm - \large Clemens \textsc{Niederberger} - \vskip.25cm - \normalsize\url{http://www.mychemistry.eu/}\\ - \href{mailto:contact@mychemistry.eu}{contact@mychemistry.eu} - \vskip2cm - \begin{abstract} - \MOname provides an environment and commands for the creation of molecular orbital diagrams. - \end{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} -\end{titlepage} - -\tableofcontents - -\newpage -\section{Licence, Requirements} -\MOname v\MOversion underlies the \LaTeX\ Project Public License version 1.3 or later.\newline(\url{http://www.latex-project.org/lppl.txt}) - -\MOname needs the packages \paket{expl3}, \paket{xparse}, \paket{l3keys2e}, \textsf{tikz}\footnote{\url{http://www.ctan.org/pkg/pgf}} and \paket{textgreek}. Additionally the \TikZ libraries \textsf{calc} and \textsf{arrows} are loaded. - -Knowledge of \textsf{pgf} or \textsf{tikz} would be useful. - -\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{quote}\small\sffamily - 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{quote} -The problem was solved using \TikZ, since no package existed for that purpose. For one thing \MOname 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. \MOname took care of that. - -\section{Main Commands} -All molecular orbital (MO) diagrams are created using the environment \lstinline=MOdiagram=. When the commands are described in the following sections, arguments are marked with (o) or (m) meaning \emph{optional} or \emph{mandatory} argument. - -\subsection{The \texttt{\textbackslash atom} Command} -\begin{framed} - \lstinline=\atom[<name>]{<pos>}{<|AO|-spec>}= - \begin{itemize}\small - \item\lstinline=<name>= (o) caption of the atom - \item\lstinline=<pos>= (m) on the left or the right in the diagram - \item\lstinline=<|AO|-spec>= (m) specifications of the atomic orbitals (AO) - \end{itemize} -\end{framed} -Let's take a look at an example: -\begin{LTXexample} - \begin{MOdiagram} - \atom{right}{ - 1s = { 0; pair} , - 2s = { 1; pair} , - 2p = {1.5; up, down } - } - \end{MOdiagram} -\end{LTXexample} -As you can see, the argument \lstinline=<|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{framed} - \begin{itemize} - \item\lstinline+1s={<rel. energy>; <el-spec>}+ - \item\lstinline+2s={<rel. energy>; <el-spec>}+ - \item\lstinline+2p={<rel. energy>; <x el-spec>, <y el-spec>, <z el-spec>}+ - \end{itemize} -\end{framed} -\lstinline=<el-spec>= can have the values \lstinline=pair=, \lstinline=up= and \lstinline=down= or can be left empty. \lstinline=<rel. energy>= actually is the $y$ coordinate and shifts the AO vertically by \lstinline=<rel. energy>= \si{\centi\metre}. - -The argument \lstinline=<pos>= is important, when p orbitals are used. For instance compare the following example to the one before: -\begin{LTXexample} - \begin{MOdiagram} - \atom{left}{ - 1s = { 0; pair} , - 2s = { 1; pair} , - 2p = {1.5; up, down } - } - \end{MOdiagram} -\end{LTXexample} - -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 canbe adjusted individually, see page \pageref{option:distance}. -\begin{LTXexample}[pos=b] - \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{LTXexample} -With the command \lstinline=\molecule= (section \ref{ssec:molecule}) the reason for the shift becomes clear. - -\marginnote{NEW}Any of the arguments for the AO can be left empty or be omitted. -\begin{LTXexample}[pos=b] - Without argument: default height, full: - \begin{MOdiagram} - \atom{left}{1s, 2s, 2p} - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample}[pos=b] - empty argument: default height, empty: - \begin{MOdiagram} - \atom{left}{1s=, 2s=, 2p=} - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample}[pos=b] - using some values:\\ - \begin{MOdiagram} - \atom{left}{1s, 2s=1, 2p={;,up} } - \end{MOdiagram} -\end{LTXexample} - -\subsection{The \texttt{\textbackslash molecule} Command}\label{ssec:molecule} -\begin{framed} - \lstinline=\molecule[<name>]{<MO-spec>}= - \begin{itemize}\small - \item\lstinline=<name>= (o) caption of the molecule - \item\lstinline=<MO-spec>= (m) specifications of the molecular orbitals (MO) - \end{itemize} -\end{framed} -An example first: -\begin{LTXexample} - \begin{MOdiagram} - \atom{left} { 1s = { 0; up } } - \atom{right}{ 1s = { 0; up } } - \molecule { 1sMO = {.75; pair } } - \end{MOdiagram} -\end{LTXexample} -The command \lstinline=\molecule= connects the AO with the bonding and anti-bondung MO. \lstinline=\molecule= can only be used \emph{after} one has set \emph{both} atoms, since the orbitals, that should be connected, must be known. - -The argument \lstinline=<MO-spec>= accepts a comma separated list of key/value pairs: -\begin{framed} - \begin{itemize} - \item\lstinline+1sMO={<energy gain>/<energy loss>; <s el-spec>, <s* el-spec>}+ (connects the AO specified by \lstinline=1s=) - \item\lstinline+2sMO={<energy gain>/<energy loss>; <s el-spec>, <s* el-spec>}+ (connects the AO specified by \lstinline=2s=) - \item\lstinline+2pMO={<s energy gain>/<s energy loss>, <p energy gain>/<p energy loss>; <s el-spec>, <py el-spec>, <pz el- spec>, <py* el-spec>, <pz* el-spec>, <s* el-spec>}+ (connects the AO specified by \lstinline=2p=) - \end{itemize} -\end{framed} -Obviously the regarding AO must have been set in order to connect them. This for example won't work: -\begin{lstlisting}[basicstyle = {\ttfamily\small}] - \begin{MOdiagram} - \atom{left} { 1s = 0 } - \atom{right}{ 1s = 0 } - \molecule { 2sMO = .75 } - \end{MOdiagram} -\end{lstlisting} -The value used in \lstinline=<energy gain>= determines how many \si{\centi\metre} the bonding MO lies below the lower AO or how many \si{\centi\metre} the anti-bondung MO lies above the higher AO. - -\begin{LTXexample}[pos=b] - same level: - \begin{MOdiagram} - \atom{left} { 1s = { 0; up } } - \atom{right}{ 1s = { 0; up } } - \molecule { 1sMO = {.75; pair } } - \end{MOdiagram} - - different levels: - \begin{MOdiagram} - \atom{left} { 1s = { 0; up } } - \atom{right}{ 1s = { 1; up } } - \molecule { 1sMO = {.25; pair } } - \end{MOdiagram} -\end{LTXexample} -\marginnote{NEW}If you specify \lstinline=<energy loss>=, you can create non-symmetrical splittings. Then, the first value (\lstinline=<energy gain>=) is used for the bonding MO and the second value (\lstinline=<energy loss>=) is used for the anti-bonding MO. -\begin{LTXexample}[pos=b] - \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{LTXexample} - -Please be aware, that you have to specify \emph{two} such values or pairs with \lstinline=2pMO=: the splitting of the \textsigma\ orbitals and the splitting of the \textpi\ orbitals. -\begin{LTXexample} - \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{LTXexample} - -The complete MO diagram for triplett dioxygen now could look something like that: -\begin{LTXexample} - \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{LTXexample} - -\newpage -\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 tikzpicture, the internal naming scheme is important. It closely follows the function: -\begin{center} -\begin{MOdiagram}[distance=6cm,AO-width=20pt,labels-fs=\tt\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{LTXexample} - \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{LTXexample} - -\begin{LTXexample} - \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{LTXexample} - -\subsection{Placing AO and MO Arbitrarily}\label{ssec:AO_MO_irgendwo} -The standard orbitals are not always sufficient in order to draw a correct MO diagram. For example in the MO diagram of \ce{XeF2} one would need this 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[\lewis{0.,F}\hspace*{5mm}\lewis{4.,F}]{left}{1s=.2;up,up-el-pos={1sleft=.5}} - \atom[Xe]{right}{1s=1.25;pair} - \molecule[\ce{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 AO: -\begin{framed} - \lstinline+\AO[<name>](<xshift>){<type>}[<key = val>]{<energy>;<el-spec>}+ - \begin{itemize}\small - \item\lstinline=<name>= (o) name of the node; if not specified, \lstinline=|AO|#= is used where \lstinline=#= is a consecutive number. - \item\lstinline=<xshift>= (o) vertical position of the orbitals, a \TeX\ dimension. - \item\lstinline=<type>= (m) \lstinline=s= or \lstinline=p= - \item\lstinline+<key = val>+ (o) key/value pairs, with which the AO can be customized, see section \ref{ssec:AO_anpassen}. - \item\lstinline=<|AO|-spec>= (m) specification of the AO - \end{itemize} -\end{framed} - -\newpage -Depending on the \lstinline=<type>= one s or three p orbitals are drawn. -\begin{LTXexample} - \begin{MOdiagram} - \AO{s}{0;} - \AO(-20pt){p}{1;pair,up,down} - \end{MOdiagram} -\end{LTXexample} - -If one wants to place such an AO at the position of an atom, one has to know their \lstinline=<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{LTXexample} - \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{LTXexample} -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 \lstinline=|AO|-width= (see section \ref{option:AO-width}): -\begin{LTXexample} - \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(5cm) {s}{ .5} - \AO(5cm+20pt){s}{ 1;up} - \AO(5cm+40pt){s}{1.5;down} - \end{MOdiagram} -\end{LTXexample} - -The AO created with \lstinline=\AO= also can be connected. For this you can use the \TikZ command \lstinline=\draw= , of course. You can use the predefined node names \ldots -\begin{LTXexample} - \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{LTXexample} -\ldots\ or use own node names -\begin{LTXexample} - \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{LTXexample} -The predefined names are \lstinline=AO1=, \lstinline=AO2= \etc for the type \lstinline=s= and \lstinline=AO1x=, \lstinline=AO1y=, \lstinline=AO1z=, \lstinline=AO2x= \etc for the type \lstinline=p=. Nodes of the type \lstinline=p= get a \lstinline=x=, \lstinline=y= or a \lstinline=z= if you specify your own name, too. -\begin{LTXexample}[pos=b] - \begin{MOdiagram} - \AO{p}{0} - \draw[<-,shorten >=5pt] (AO1y.-90) -- ++ (.5,-1) node {y}; - \end{MOdiagram} - und - \begin{MOdiagram} - \AO[A]{p}{0} - \draw[<-,shorten >=5pt] (Ay.-90) -- ++ (.5,-1) node {y}; - \end{MOdiagram} -\end{LTXexample} - -However, if you want the lines to be drawn in the same style as the ones created by \lstinline=\molecule=\footnote{which can be customized, see page \pageref{option:lines}}, you should use the command \lstinline=\connect=. -\begin{framed} - \lstinline=\connect{<|AO-connect|>}= - \begin{itemize}\small - \item\lstinline=<|AO-connect|>= (m) comma separated list of node name pairs connected with \lstinline=&= - \end{itemize} -\end{framed} -This command expects a comma separated list of node name pairs, that are to be connected. The names have to be connected with a \lstinline=&=: -\begin{LTXexample} - \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{LTXexample} -Some things still need to be said: \lstinline=\connect= adds the anchor \lstinline=east= to the first name and the anchor \lstinline=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{LTXexample} - \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{LTXexample} - -\subsection{The Positioning Scheme}\label{orbital-positionen} -The figure below shows the values of the $x$ coordinates of the orbitals, depending in the values of \lstinline=<distance>= (\lstinline=<dist>=) and \lstinline=<|AO|-width>= (\lstinline=<|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=\tt\scriptsize,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*<AO>}, 2pyleft={1cm - 2*<AO>}, 2pzleft={1cm} } } - \atom{right}{ - 1s=0, - 2s=2, - 2p=5.5, - label={ 1sright={1cm + <dist>}, 2sright={1cm + <dist>}, 2pxright={1cm+ <dist>}, 2pyright={1cm + <dist> + 2*<AO>}, 2pzright={1cm + <dist> + 4*<AO>} } } - \molecule{ - 1sMO=.5, - 2sMO=.5, - 2pMO={2,.75}, - label={ 1sigma={.5*<dist> + 1cm}, 1sigma*={.5*<dist> + 1cm}, 2sigma={.5*<dist> + 1cm}, 2sigma*={.5*<dist> + 1cm}, 2psigma={.5*<dist> + 1cm}, 2psigma*={.5*<dist> + 1cm}, 2piy={.5*<dist> + 1cm - <AO>}, 2piy*={.5*<dist> + 1cm - <AO>}, 2piz={.5*<dist> + 1cm + <AO>}, 2piz*={.5*<dist> + 1cm + <AO>} } - } -\end{MOdiagram} -\end{center} - -\newpage -\subsection{Default Values} -\marginnote*{NEW}If you leave the arguments (or better: values) for the specification of the AO or 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 AO / 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 \lstinline=\AO= command (page \pageref{ssec:AO_MO_irgendwo}); It needs a value for \lstinline=<energy>=, though. -\begin{center}\small -\begin{tabular}{>{\ttfamily}l>{\ttfamily}l>{\ttfamily}l} - \toprule\bfseries <type> & \bfseries <el-spec> \\\midrule - s & pair \\ - p & pair,pair,pair \\\bottomrule -\end{tabular} -\end{center} -Compare these examples: -\begin{LTXexample} - \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{LTXexample} - -\section{Customization} -Th options of the section \ref{ssec:umgebungs_optionen} can be set global as package option, \ie with \lstinline+\usepackage[<key = val>]{modiagram}+, or via the setup command \lstinline+\MOsetup{<key = val>}+. - -\subsection{Environment Options}\label{ssec:umgebungs_optionen} -There are some options with which the layout of the MO diagrams can be changed: -\begin{itemize} - \item\lstinline+style=<type>+ change the style of the orbitals and the connecting lines, section \ref{option:style}. - \item\lstinline+distance=<dim>+ distance betwen left and right atom, section \ref{option:distance}. - \item\lstinline+|AO|-width=<dim>+ change the width of orbitals, section \ref{option:AO-width}. - \item\lstinline+el-sep=<num>+ distance between the electron pair arrows, section \ref{option:electrons}. - \item\lstinline+up-el-pos=<num>+ position of the spin-up arrow, section \ref{option:electrons}. - \item\lstinline+down-el-pos=<num>+ position of the spin-down arrow, section \ref{option:electrons}. - \item\lstinline+lines=<tikz>+ change the \TikZ style of the connecting lines, section \ref{option:lines}. - \item\lstinline+names=<bool>+ add captions to the atoms and the molecule, section \ref{option:names}. - \item\lstinline+names-style=<tikz>+ change the \TikZ style of the captions, section \ref{option:names_style}. - \item\lstinline+names-style-add=<tikz>+ change the \TikZ style of the captions, section \ref{option:names_style}. - \item\lstinline+labels=<bool>+ add default labels to the orbitals, section \ref{option:labels}. - \item\lstinline+labels-fs=<cs>+ change the font size of the labels, section \ref{option:labels-fs}. - \item\lstinline+labels-style=<tikz>+ change the \TikZ style of the labels, section \ref{option:labels-style}. -\end{itemize} -They all are discussed in the following sections. If they're used as options for the environment, they'r set locally and only change that environment. -\begin{lstlisting} - \begin{MOdiagram}[<key = value>] - ... - \end{MOdiagram} -\end{lstlisting} - -\subsubsection{Option \texttt{style}}\label{option:style} -There are five different styles, which can be chosen. -\begin{itemize} - \item\lstinline+style=plain+ \AOinline[style=plain]{pair} (default) - \item\lstinline+style=square+ \AOinline[style=square]{pair} - \item\lstinline+style=circle+ \AOinline[style=circle]{pair} - \item\lstinline+style=round+ \AOinline[style=round]{pair} - \item\lstinline+style=fancy+ \AOinline[style=fancy]{pair} -\end{itemize} -Let's take the MO diagram of \ce{H2} to illustrate the different styles: -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[style=plain]% default - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[style=square] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\marginnote*{NEW}\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[style=circle] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[style=round] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[style=fancy] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{Option \texttt{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 \lstinline+distance=<dim>+ he length can be adjusted. With this, the position of the right atom is changed to \lstinline=1cm + <dim>= and the position of the molecule is changed to \lstinline=0.5*(1cm + <dim>)=, also see page \pageref{xshift} and section \ref{orbital-positionen}. -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[distance=6cm] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{Option \texttt{AO-width}}\label{option:AO-width} -The length \lstinline=|AO|-width= sets the length of the horizontal line in a orbital displayed with the \lstinline=plain= style. It's default value is \SI{10}{pt}. -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[AO-width=15pt] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[style=fancy,AO-width=15pt] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -By changing the value of \lstinline=|AO|-width= the positions of the p and the \textpi\ orbitals also change, see section \ref{orbital-positionen}. - -\subsubsection{Optionen \texttt{el-sep}, \texttt{up-el-pos} und \texttt{down-el-pos}}\label{option:electrons} -\marginnote*{NEW}These three options change the horizontal positions of the arrows representing the electrons in a AO/MO. The option \lstinline+el-sep=<num>+ needs a value between \lstinline=0= and \lstinline=1=. \lstinline=0= means \emph{no} distance between the arrows and \lstinline=1= \emph{full} distance (with respect to the langth \lstinline=|AO|-width=, see section \ref{option:AO-width}). -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[el-sep=.2]% default - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[el-sep=0] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[el-sep=1] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -The options \lstinline+up-el-pos=<num>+ and \lstinline+down-el-pos=<num>+ can be used alternatively to place the spin-up and spin-down electron, respectively. Again they need values between \lstinline=0= and \lstinline=1=. This time \lstinline=0= means \emph{on the left} and \lstinline=1= means \emph{on the right} -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[up-el-pos=.4,down-el-pos=.6]% default - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[up-el-pos=.333,down-el-pos=.667] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[up-el-pos=.7,down-el-pos=.3] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{Option \texttt{lines}}\label{option:lines} -The option \lstinline=lines= can be used to modify the \TikZ style of the connecting lines: -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[lines={gray,thin}] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{Option \texttt{names}}\label{option:names} -If you use the option \lstinline=names=, the atoms and the molecule get captions, if you have used the optional \lstinline=<name>= argument of \lstinline=\atom= and/or \lstinline=\molecule=. -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[names] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{Optionens \texttt{names-style} and \texttt{names-style-add}}\label{option:names_style} -\marginnote*{NEW}These options enable to customize the style of the captions of the atoms and of the molecule. By default this setting is used: \lstinline+\names-style={anchor=base}+\footnote{Please see “\TikZ and PGF \textendash\ Manual for Version 2.10” p.\,183 section 16.4.4 (pgfmanual.pdf) for the meaning}. -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[names,names-style={draw=blue}] - \atom[p]{left} { 1s = {;up} } - \atom[b]{right}{ 1s = {;up} } - \molecule[\ce{X2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -With this the default setting is overwritten. As you can see, this destroys the vertical alignment of the nodes. In order to avoid that you can for example specify \lstinline=text height= and \lstinline=text depth= yourself \ldots -\begin{LTXexample} - % use package `mhchem' - \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[\ce{X2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\ldots, add the \lstinline=anchor= again \ldots -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[names,names-style={anchor=base, draw=blue}] - \atom[p]{left} { 1s = {;up} } - \atom[b]{right}{ 1s = {;up} } - \molecule[\ce{X2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\ldots\ or use the option \lstinline=names-style-add=. It doesn't overwrite the current setting, but appends the new declaration: -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[names,names-style-add={draw=blue}] - \atom[p]{left} { 1s = {;up} } - \atom[b]{right}{ 1s = {;up} } - \molecule[\ce{X2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample}[pos=b] - \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[\ce{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[\ce{X2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{Option \texttt{labels}}\label{option:labels} -If you use the option \lstinline=labels=, predefined labels are written below the orbitals. These labels can be changed, see section \ref{key:label}. -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[labels] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{Option \texttt{labels-fs}}\label{option:labels-fs} -Labels are set with the font size \lstinline=\small=. If you want to change that, you can use the option \lstinline=labels-fs=. -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[labels,labels-fs=\footnotesize] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} -This also allows you to change the font style or font shape of the labels. -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[labels,labels-fs=\sffamily\footnotesize] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{Option \texttt{labels-style}}\label{option:labels-style} -The option \lstinline=labels-style= changes the \TikZ style of the nodes, within which the labels are written. -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[labels,labels-style={blue,yshift=4pt}] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ 1sMO = {.75;pair} } - \end{MOdiagram} -\end{LTXexample} - -\subsection{\texttt{\textbackslash atom} and \texttt{\textbackslash molecule} Specific Customizations} -\subsubsection{The \texttt{label} Key}\label{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 \lstinline=label=. This key is used in the \lstinline=\atom= and \lstinline=\molecule= commands in the \lstinline=<|AO|-spec>= or \lstinline=<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 AO, that you want to label. -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[labels-fs=\footnotesize] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ - 1sMO = {.75;pair}, - label = { 1sigma = {bonding MO} } - } - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample} - \begin{MOdiagram}[style=square,distance=6cm] - \atom{left} { 1s = {;up} } - \atom{right}{ 1s = {;up} } - \molecule{ - 1sMO = {.75;pair} , - label = { - 1sigma = $\sigma$, - 1sigma* = $\sigma^*$ - } - } - \node[right] at (1sigma.-45) {bonding}; - \node[right] at (1sigma*.45) {anti-bonding}; - \end{MOdiagram} -\end{LTXexample} - -If the key is used together with the \lstinline=labels= option (page \pageref{option:labels}), single labels are overwritten: -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[labels] - \atom[H]{left} { 1s = {;up} } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ - 1sMO = {.75;pair}, - label = { 1sigma = \textcolor{red}{??} } - } - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{The \texttt{color} Key}\label{key:color} -Analogous to the \lstinline=label= key the \lstinline=color= key can be used to display coloured electrons: -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram}[labels-fs=\footnotesize] - \atom[H]{left}{ - 1s, color = { 1sleft = blue } - } - \atom[H]{right}{ - 1s, color = { 1sright = red } - } - \molecule[\ce{H2}]{ - 1sMO, - label = { 1sigma = {bonding MO} }, - color = { 1sigma = green, 1sigma* = cyan } - } - \end{MOdiagram} -\end{LTXexample} - -\newpage -\subsubsection{The \texttt{up-el-pos} and \texttt{down-el-pos} keys}\label{key:electrons} -\marginnote*{NEW}The keys \lstinline=up-el-pos= and \lstinline=down-el-pos= allow it to shift the arrows representing the electrons in a single AO or MO individually. You need to use values between \lstinline=0= and \lstinline=1=, also see section \ref{option:electrons}. -\begin{LTXexample} - % use package `mhchem' - \begin{MOdiagram} - \atom[H]{left}{ - 1s = {;up}, - up-el-pos = { 1sleft=.5 } - } - \atom[H]{right}{ 1s = {;up} } - \molecule[\ce{H2}]{ - 1sMO = {.75;pair} , - up-el-pos = { 1sigma=.15 } , - down-el-pos = { 1sigma=.85 } - } - \end{MOdiagram} -\end{LTXexample} - -\subsection{\texttt{\textbackslash AO} Specific Customizations}\label{ssec:AO_anpassen} -\marginnote*{NEW}These keys enable to customize orbitals created with \lstinline=\AO=. - -\subsubsection{The \texttt{label} Key}\label{key:AO_label} -The key \lstinline=label[x/y/z]= allows you to put a label to the AO/MO. If you use the type \lstinline=p=, you can specify the orbital you want to label in square brackets: -\begin{LTXexample} - \begin{MOdiagram}[style=square] - \AO{s}[label={s orbital}]{0} - \AO{p}[label[y]=py,label[z]=pz]{1.5} - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{The \texttt{color} Key}\label{key:AO_color} -Analogous to the \lstinline=label= key there is the key \lstinline=color[x/y/z]=, which enables you to choose a color for the electrons. If you use the type \lstinline=p=, you can specify the orbital in square brackets: -\begin{LTXexample} - \begin{MOdiagram}[style=square] - \AO{s}[color=red]{0} - \AO{p}[color[y]=green,color[z]=cyan]{1.5} - \end{MOdiagram} -\end{LTXexample} - -\subsubsection{The \texttt{up-el-pos} and \texttt{down-el-pos} Keys}\label{key:AO_electrons} -Then there are the keys \lstinline=up-el-pos[x/y/z]= and \lstinline=down-el-pos[x/y/z]=, with which the electrons can be shifted horizontally. You can use values between \lstinline=0= and \lstinline=1=, also see section \ref{option:electrons}. If you use the type \lstinline=p=, you can specify the orbital in square brackets: -\begin{LTXexample} - \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{LTXexample} - -\subsection{Energy Axis} -Last but not least one might want to add an energy axis to the diagram. For this there is the command \lstinline=\EnergyAxis= -\begin{framed} - \lstinline+\EnergyAxis[<key = val>]+ - \begin{itemize}\small - \item\lstinline+<key = val>+ (o) ey/value pairs to modify the axis - \end{itemize} -\end{framed} -\begin{LTXexample} - \begin{MOdiagram} - \atom{left} { 1s = {;up} } - \atom{right}{ 1s = {;up} } - \molecule{ 1sMO = {.75;pair} } - \EnergyAxis - \end{MOdiagram} -\end{LTXexample} -For the time being there are two keys to modify the axis. -\begin{framed} - \begin{itemize} - \item\lstinline+title=<title>+ axis label (default: \lstinline=energy=). - \item\lstinline+head=<tikz-arrow-head>+ arrow head; you can use the arrow heads specified in the \TikZ library \paket{arrows} (pgfmanual v2.10 pages 256ff.) (default: \lstinline=>=). - \end{itemize} -\end{framed} -\begin{LTXexample} - \begin{MOdiagram} - \atom{left} { 1s = {;up} } - \atom{right}{ 1s = {;up} } - \molecule{ 1sMO = {.75;pair} } - \EnergyAxis[title] - \end{MOdiagram} -\end{LTXexample} -\begin{LTXexample} - \begin{MOdiagram} - \atom{left} { 1s = {;up} } - \atom{right}{ 1s = {;up} } - \molecule{ 1sMO = {.75;pair} } - \EnergyAxis[title=E,head=stealth] - \end{MOdiagram} -\end{LTXexample} - -\newpage -\section{Examples} -The example from the beginning of section \ref{ssec:AO_MO_irgendwo}. -\begin{LTXexample} - % use packages `mhchem' and `chemfig' - \begin{MOdiagram}[names] - \atom[\lewis{0.,F}\hspace*{5mm}\lewis{4.,F}]{left}{1s=.2;up,up-el-pos={1sleft=.5}} - \atom[Xe]{right}{1s=1.25;pair} - \molecule[\ce{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{LTXexample} - -\begin{LTXexample}[pos=b] - % use packages `mhchem' (and `textgreek' loaded by `MOdiagram') - \begin{figure} - \centering - \begin{MOdiagram}[style=square,labels,names,AO-width=8pt,labels-fs=\footnotesize] - \atom[\ce{O_a}]{left}{ - 1s, 2s, 2p = {;pair,up,up} - } - \atom[\ce{O_b}]{right}{ - 1s, 2s, 2p = {;pair,up,up} - } - \molecule[\ce{O2}]{ - 1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up}, - color = { 2piy*=red, 2piz*=red } - } - \EnergyAxis - \end{MOdiagram} - \caption{MO diagram of $^3$\textSigma-\ce{O2}.} - \end{figure} -\end{LTXexample} - -\begin{LTXexample}[pos=b] - % use package `chemfig' - \begin{figure} - \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 \protect\Lewis{4.,NO}.} - \end{figure} -\end{LTXexample} - -\end{document}
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