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+% arara: pdflatex
+% arara: pdflatex
+% arara: makeindex: { sort: true, style: modiagram_en.ist }
+% 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--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_en.tex,
+% README and the derived file modiagram_en.pdf.
+% --------------------------------------------------------------------------
+% if you want to compile this documentation you'll need the document class
+% `cnpkgdoc' which you can get here:
+% https://bitbucket.org/cgnieder/cnpkgdoc/
+% the class is licensed LPPL 1.3 or later
+\documentclass{cnpkgdoc}
+\docsetup{
+ pkg = modiagram,
+ subtitle = Easy Creation of Molecular Orbital Diagrams ,
+ code-box = {
+ skipbelow = .5\baselineskip plus .5ex minus .5ex ,
+ skipabove = .5\baselineskip plus .5ex minus .5ex ,
+ roundcorner = 3pt ,
+ innerleftmargin = 1.5em ,
+ innerrightmargin = 1.5em
+ }
+}
+
+\addcmds{
+ AO,
+ atom,
+ ch,
+ connect,
+ draw,
+ EnergyAxis,
+ lewis,
+ Lewis,
+ molecule,
+ MOsetup,
+ node,
+ textcolor,
+ textsigma,
+ textSigma
+}
+
+\usepackage[osf]{libertine}
+\cnpkgcolors{
+ main => cnpkgred ,
+ key => yellow!40!brown ,
+ module => cnpkgblue ,
+ link => black!90
+}
+
+\renewcommand*\othersectionlevelsformat[3]{%
+ \textcolor{main}{#3\autodot}\enskip}
+\renewcommand*\partformat{%
+ \textcolor{main}{\partname~\thepart\autodot}}
+
+\usepackage{embrac}
+\ChangeEmph{[}[,.02em]{]}[.055em,-.08em]
+\ChangeEmph{(}[-.01em,.04em]{)}[.04em,-.05em]
+\usepackage{fnpct}
+
+\usepackage{booktabs}
+
+\usepackage{acro}
+\DeclareAcronym{AO}{AO}{atomic orbital}
+\DeclareAcronym{MO}{MO}{molecular orbital}
+
+\usepackage{chemmacros,chemfig}
+\chemsetup[chemformula]{font-family=fxl}
+
+\usepackage{makeidx}
+\usepackage{filecontents}
+\begin{filecontents*}{\jobname.ist}
+ heading_prefix "{\\bfseries "
+ heading_suffix "\\hfil}\\nopagebreak\n"
+ headings_flag 1
+ delim_0 "\\dotfill "
+ delim_1 "\\dotfill "
+ delim_2 "\\dotfill "
+ delim_r "\\nohyperpage{\\textendash}"
+ suffix_2p "\\nohyperpage{\\,f.}"
+ suffix_3p "\\nohyperpage{\\,ff.}"
+\end{filecontents*}
+
+\makeindex
+
+\TitlePicture{%
+\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}}
+
+\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
+ }
+
+\pdfstringdefDisableCommands{%
+ \def\key#1{#1}%
+}
+
+\begin{document}
+
+\section{Licence, Requirements}
+Permission is granted to copy, distribute and/or modify this software under the
+terms of the LaTeX Project Public License, version 1.3 or later
+(\url{http://www.latex-project.org/lppl.txt}). This package has the status
+``maintained.''
+
+\modiagram needs and loads the packages \paket{expl3}, \paket{xparse},
+\paket{l3keys2e}, \paket[pgf]{\protect\TikZ} and \paket{textgreek}. Additionally the
+\TikZ libraries \paket*{calc} and \paket*{arrows} are loaded. Knowledge of
+\paket*{pgf} or \TikZ are 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{zitat}
+ 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{zitat}
+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 \cmd{atom} Command}
+\begin{beschreibung}
+ \Befehl{atom}[<name>]{left|right}\ma{<AO-spec>} \\
+ \oa{<name>} caption of the atom;\\
+ \ma{left|right} on the left or the right in the diagram;\\
+ \ma{<AO-spec>} specifications of the \acp{AO}.
+\end{beschreibung}
+Let's take a look at an example:
+\begin{beispiel}
+ \begin{MOdiagram}
+ \atom{right}{
+ 1s = { 0; pair} ,
+ 2s = { 1; pair} ,
+ 2p = {1.5; up, down }
+ }
+ \end{MOdiagram}
+\end{beispiel}
+
+As you can see, the argument \ma{<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{beschreibung}
+ \Option{1s}{<rel-energy>; <el-spec>}
+ \Option{2s}{<rel-energy>; <el-spec>}
+ \Option{2p}{<rel-energy>; <x el-spec>, <y el-spec>, <z el-spec>} \\
+ \code{<el-spec>} can have the values \code{pair}, \code{up} and \code{down} or
+ can be left empty. \code{<rel-energy>} actually is the $y$ coordinate and shifts
+ the \ac{AO} vertically by \code{<rel-energy>} \si{\centi\metre}.
+\end{beschreibung}
+
+The argument \ma{left|right} is important, when p orbitals are used. For instance
+compare the following example to the one before:
+\begin{beispiel}
+ \begin{MOdiagram}
+ \atom{left}{
+ 1s = { 0; pair} ,
+ 2s = { 1; pair} ,
+ 2p = {1.5; up, down }
+ }
+ \end{MOdiagram}
+\end{beispiel}
+
+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{beispiel}[below]
+ \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{beispiel}
+With the command \cmd{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{beispiel}
+ Without argument: default height, full:
+ \begin{MOdiagram}
+ \atom{left}{1s, 2s, 2p}
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ empty argument: default height, empty:
+ \begin{MOdiagram}
+ \atom{left}{1s=, 2s=, 2p=}
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ using some values:\\
+ \begin{MOdiagram}
+ \atom{left}{1s, 2s=1, 2p={;,up} }
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsection{The \cmd{molecule} Command}\label{ssec:molecule}
+\begin{beschreibung}
+ \Befehl{molecule}[<name>]{<MO-spec>} \\
+ \oa{<name>} caption of the molecule; \\
+ \ma{<MO-spec>} specifications of the \acp{MO};
+\end{beschreibung}
+An example first:
+\begin{beispiel}
+ \begin{MOdiagram}
+ \atom{left} { 1s = { 0; up } }
+ \atom{right}{ 1s = { 0; up } }
+ \molecule { 1sMO = {.75; pair } }
+ \end{MOdiagram}
+\end{beispiel}
+The command \cmd{molecule} connects the \acp{AO} with the bonding and anti-bondung
+\acp{MO}. \cmd{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 \ma{<MO-spec>} accepts a comma separated list of key/value pairs:
+\begin{beschreibung}
+ \option{1sMO}{<energy gain>/<energy loss>; <s el-spec>, <s* el-spec>}
+ connects the \acp{AO} specified by \key{1s}.
+ \option{2sMO}{<energy gain>/<energy loss>; <s el-spec>, <s* el-spec>}
+ connects the \acp{AO} specified by \key{2s}.
+ \option{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 \acp{AO} specified by \key{2p}.
+\end{beschreibung}
+Obviously the regarding \acp{AO} must have been set in order to connect them.
+This for example won't work:
+\begin{beispiel}[code only]
+ \begin{MOdiagram}
+ \atom{left} { 1s = 0 }
+ \atom{right}{ 1s = 0 }
+ \molecule { 2sMO = .75 }
+ \end{MOdiagram}
+\end{beispiel}
+The value used in \code{<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{beispiel}[below]
+ 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{beispiel}
+
+If you specify \code{<energy loss>} you can create non-symmetrical splittings.
+Then, the first value (\code{<energy gain>}) is used for the bonding \ac{MO} and
+the second value (\code{<energy loss>}) is used for the anti-bonding \ac{MO}.
+\begin{beispiel}[below]
+ \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{beispiel}
+
+Please be aware, that you have to specify \emph{two} such values or pairs with
+\key{2pMO}: the splitting of the \textsigma\ orbitals and the splitting of the
+\textpi\ orbitals.
+\begin{beispiel}
+ \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{beispiel}
+
+The complete \ac{MO} diagram for triplett dioxygen now could look something like
+that:
+\begin{beispiel}
+ \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{beispiel}
+
+\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 \code{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{beispiel}
+ \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{beispiel}
+
+\begin{beispiel}
+ \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{beispiel}
+
+\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[\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[\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{beschreibung}
+ \Befehl{AO}[<name>]\da{<xshift>}\ma{<type>}\oa{<key = val>}\ma{<energy>;<el-spec>} \\
+ \oa{<name>} (optional) name of the node; if not specified, \code{AO\#} is used where
+ \code{\#} is a consecutive number. \\
+ \oa{<xshift>} vertical position of the orbitals, a \TeX\ dimension. \\
+ \ma{<type>} \code{s} or \code{p}. \\
+ \oa{<key = val>} key/value pairs with which the \ac{AO} can be customized, see
+ section~\ref{ssec:AO_anpassen}. \\
+ \ma{<AO-spec>} specification of the \ac{AO}.
+\end{beschreibung}
+
+Depending on the \code{<type>} one s or three p orbitals are drawn.
+\begin{beispiel}
+ \begin{MOdiagram}
+ \AO{s}{0;}
+ \AO(-20pt){p}{1;pair,up,down}
+ \end{MOdiagram}
+\end{beispiel}
+
+If one wants to place such an \ac{AO} at the position of an atom, one has to know
+their \code{<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{beispiel}
+ \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{beispiel}
+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{beispiel}
+ \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{beispiel}
+
+The \acp{AO} created with \cmd{AO} also can be connected. For this you can use
+the \TikZ command \cmd{draw}, of course. You can use the predefined node names\ldots
+\begin{beispiel}
+ \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{beispiel}
+\ldots\ or use own node names
+\begin{beispiel}
+ \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{beispiel}
+
+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{beispiel}
+ \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{beispiel}
+
+However, if you want the lines to be drawn in the same style as the ones created
+by \cmd{molecule}\footnote{which can be customized, see page~\pageref{option:lines}},
+you should use the command \cmd{connect}.
+\begin{beschreibung}
+ \Befehl{connect}{<AO-connect>} \\
+ \ma{<AO-connect>} comma separated list of node name pairs connected with
+ \code{\&}.
+\end{beschreibung}
+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{beispiel}
+ \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{beispiel}
+
+Some things still need to be said: \cmd{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{beispiel}
+ \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{beispiel}
+
+\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 \code{<distance>} (\code{<dist>}) and \code{<AO-width>}
+(\code{<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\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}
+
+\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 \cmd{AO} command (page~\pageref{ssec:AO_MO_irgendwo});
+it needs a value for \code{<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{beispiel}
+ \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{beispiel}
+
+\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 \cmd{MOsetup}{<key = val>}.
+
+\subsection{Environment Options}\label{ssec:umgebungs_optionen}
+There are some options with which the layout of the \ac{MO} diagrams can be changed:
+\begin{beschreibung}
+ \option{style}{<type>} change the style of the orbitals and the connecting lines,
+ section~\ref{option:style}.
+ \option{distance}{<dim>} distance betwen left and right atom,
+ section~\ref{option:distance}.
+ \option{AO-width}{<dim>} change the width of orbitals,
+ section~\ref{option:AO-width}.
+ \option{el-sep}{<num>} distance between the electron pair arrows,
+ section~\ref{option:electrons}.
+ \option{up-el-pos}{<num>} position of the spin-up arrow,
+ section~\ref{option:electrons}.
+ \option{down-el-pos}{<num>} position of the spin-down arrow,
+ section~\ref{option:electrons}.
+ \option{lines}{<tikz>} change the \TikZ style of the connecting lines,
+ section~\ref{option:lines}.
+ \option{names}{<bool>} add captions to the atoms and the molecule,
+ section~\ref{option:names}.
+ \option{names-style}{<tikz>} change the \TikZ style of the captions,
+ section~\ref{option:names_style}.
+ \option{names-style-add}{<tikz>} change the \TikZ style of the captions,
+ section~\ref{option:names_style}.
+ \option{labels}{<bool>} add default labels to the orbitals,
+ section~\ref{option:labels}.
+ \option{labels-fs}{<cs>} change the font size of the labels,
+ section~\ref{option:labels-fs}.
+ \option{labels-style}{<tikz>} change the \TikZ style of the labels,
+ section~\ref{option:labels-style}.
+\end{beschreibung}
+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{beispiel}[code only]
+ \begin{MOdiagram}[<key = value>]
+ ...
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{Option \key{style}}\label{option:style}
+There are five different styles which can be chosen.
+\begin{itemize}
+ \item\key{style}{plain} \AOinline[style=plain]{pair} (default)
+ \item\key{style}{square} \AOinline[style=square]{pair}
+ \item\key{style}{circle} \AOinline[style=circle]{pair}
+ \item\key{style}{round} \AOinline[style=round]{pair}
+ \item\key{style}{fancy} \AOinline[style=fancy]{pair}
+\end{itemize}
+
+Let's take the \ac{MO} diagram of \ch{H2} to illustrate the different styles:
+\begin{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsubsection{Option \key{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 + <dim>}
+and the position of the molecule is changed to \code{0.5*(1cm + <dim>)}, also see
+page~\pageref{xshift} and section~\ref{orbital-positionen}.
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsubsection{Option \key{AO-width}}\label{option:AO-width}
+The length \key{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{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ % 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{beispiel}
+By changing the value of \key{AO-width} the positions of the p and the \textpi\
+orbitals also change, see section~\ref{orbital-positionen}.
+
+\subsubsection{Optionen \key{el-sep}, \key{up-el-pos} und \key{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 \key{AO-width}, see
+section~\ref{option:AO-width}).
+\begin{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ % 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{beispiel}
+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{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsubsection{Option \key{lines}}\label{option:lines}
+The option \key{lines} can be used to modify the \TikZ style of the connecting
+lines:
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsubsection{Option \key{names}}\label{option:names}
+If you use the option \key{names} the atoms and the molecule get captions provided
+you have used the optional \code{<name>} argument of \cmd{atom} and/or \cmd{molecule}.
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsubsection{Optionens \key{names-style} and \key{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{beispiel}
+ % 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{beispiel}
+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{beispiel}
+ % 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{beispiel}
+\ldots, add the \code{anchor} again \ldots
+\begin{beispiel}
+ % 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{beispiel}
+\ldots\ or use the option \key{names-style-add}. It doesn't overwrite the
+current setting but appends the new declaration:
+\begin{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsubsection{Option \key{labels}}\label{option:labels}
+If you use the option \key{labels} predefined labels are written below the
+orbitals. These labels can be changed, see section~\ref{sec:key:label}.
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsubsection{Option \key{labels-fs}}\label{option:labels-fs}
+Labels are set with the font size \cmd{small}. If you want to change that you
+can use the option \key{labels-fs}.
+\begin{beispiel}
+ % 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{beispiel}
+This also allows you to change the font style or font shape of the labels.
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsubsection{Option \key{labels-style}}\label{option:labels-style}
+The option \key{labels-style} changes the \TikZ style of the nodes within which
+the labels are written.
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsection{\cmd{atom} and \cmd{molecule} Specific Customizations}
+\subsubsection{The \key{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 \key{label}. This key is used in the
+\cmd{atom} and \cmd{molecule} commands in the \code{<AO-spec>} or
+\code{<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{beispiel}
+ % 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{beispiel}
+\begin{beispiel}
+ \begin{MOdiagram}[style=square,distance=6cm]
+ \atom{left} { 1s = {;up} }
+ \atom{right}{ 1s = {;up} }
+ \molecule{
+ 1sMO = {.75;pair} ,
+ label = {
+ 1sigma = \textsigma,
+ 1sigma* = \textsigma$^*$
+ }
+ }
+ \node[right] at (1sigma.-45) {bonding};
+ \node[right] at (1sigma*.45) {anti-bonding};
+ \end{MOdiagram}
+\end{beispiel}
+
+If the key is used together with the \key{labels} option (page~\pageref{option:labels})
+ single labels are overwritten:
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsubsection{The \key{color} Key}\label{sec:key:color}
+Analogous to the \key{label} key the \key{color} key can be used to display
+coloured electrons:
+\begin{beispiel}
+ % 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{beispiel}
+
+\subsubsection{The \key{up-el-pos} and \key{down-el-pos} keys}\label{sec:key:electrons}
+The keys \key{up-el-pos} and \key{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{beispiel}
+ % 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{beispiel}
+
+\subsection{\cmd{AO} Specific Customizations}\label{ssec:AO_anpassen}
+These keys enable to customize orbitals created with \cmd{AO}.
+
+\subsubsection{The \key{label} Key}\label{key:AO_label}
+The key \key{label[x/y/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{beispiel}
+ \begin{MOdiagram}[style=square]
+ \AO{s}[label={s orbital}]{0}
+ \AO{p}[label[y]=py,label[z]=pz]{1.5}
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{The \key{color} Key}\label{key:AO_color}
+Analogous to the \key{label} key there is the key \key{color[x/y/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{beispiel}
+ \begin{MOdiagram}[style=square]
+ \AO{s}[color=red]{0}
+ \AO{p}[color[y]=green,color[z]=cyan]{1.5}
+ \end{MOdiagram}
+\end{beispiel}
+
+\subsubsection{The \key{up-el-pos} and \key{down-el-pos} Keys}\label{key:AO_electrons}
+Then there are the keys \key{up-el-pos[x/y/z]} and \key{down-el-pos[x/y/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{beispiel}
+ \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{beispiel}
+
+\subsection{Energy Axis}
+Last but not least one might want to add an energy axis to the diagram. For this
+there is the command \cmd{EnergyAxis}.
+\begin{beschreibung}
+ \Befehl{EnergyAxis}[<key = val>] \\
+ \oa{<key = val>} key/value pairs to modify the axis.
+\end{beschreibung}
+\begin{beispiel}
+ \begin{MOdiagram}
+ \atom{left} { 1s = {;up} }
+ \atom{right}{ 1s = {;up} }
+ \molecule{ 1sMO = {.75;pair} }
+ \EnergyAxis
+ \end{MOdiagram}
+\end{beispiel}
+For the time being there are two keys to modify the axis.
+\begin{beschreibung}
+ \option{title}{<title>} axis label (default: \code{energy}).
+ \option{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: \code{>}).
+\end{beschreibung}
+\begin{beispiel}
+ \begin{MOdiagram}
+ \atom{left} { 1s = {;up} }
+ \atom{right}{ 1s = {;up} }
+ \molecule{ 1sMO = {.75;pair} }
+ \EnergyAxis[title]
+ \end{MOdiagram}
+\end{beispiel}
+\begin{beispiel}
+ \begin{MOdiagram}
+ \atom{left} { 1s = {;up} }
+ \atom{right}{ 1s = {;up} }
+ \molecule{ 1sMO = {.75;pair} }
+ \EnergyAxis[title=E,head=stealth]
+ \end{MOdiagram}
+\end{beispiel}
+
+\section{Examples}
+The example from the beginning of section \ref{ssec:AO_MO_irgendwo}.
+\begin{beispiel}
+ % use packages `chemmacros' 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[\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{beispiel}
+
+\begin{beispiel}[code and float]
+ % use packages `chemmacros' (and `textgreek' loaded by `modiagram')
+ \begin{figure}
+ \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 "\textSigma-" O2}.}
+ \end{figure}
+\end{beispiel}
+
+\begin{beispiel}[code and float]
+ % 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{beispiel}
+
+\appendix
+\printindex
+\end{document} \ No newline at end of file