[Tex/LaTex] Molecular Orbital for NH3

modiagramtikz-pgf

I need some help drawing a NH3 molecular orbital. I've made a drawing off how it should look like (but it looks ugly, the proportions are wrong and and and). It would be nice if you could help me drawing such a diagram. All the text used in on the sketch should be used, but please all in black, colors was only used to show how it should look like. Hopefully you can help me. What should I use? Tikz or Modiagram?

The energies in [eV] are:

2s: -26.2
2p: -13.8
1s: -13.6

Here my sketch:
NH3-sketch.

And this is what I tried Modiagram:

\documentclass{article}
\usepackage{modiagram,chemfig}
\usepackage[version=3]{mhchem}
\begin{document}

\begin{MOdiagram}
\atom{left}[N] {2s=2;}
\atom{left} {2p=5;,,}
\atom{right}[\ce{H_3}] {1s=0}
\end{MOdiagram}

\end{document}

It didn't worked the way I wanted it to. One of the greater problems I have is, that I can't find MO in LaTeX which are so complex as my diagram. So it would be really nice, if you could help me 🙂

Best Answer

I fear, you have to set those manually:

% arara: pdflatex

\documentclass{article}
\usepackage{modiagram}
\usepackage[version=3]{mhchem}

\begin{document}    
    \begin{MOdiagram}[labels-fs=\scriptsize]
        \AO(1cm){s}[label={2s}]{0.5;} % AO1
        \AO(1cm){s}[label={2p}]{2;} % AO2
        \AO(1cm){s}{2.1;} % AO3
        \AO(1cm){s}{2.2;} % AO4
        \node at (1cm, -1){N};
        %%%%%%%%%%%%%%%%%%%%%%%
        \AO(3cm){s}[label={$2\mathrm{a}_1$}]{0;pair} % AO5
        \AO(3cm){s}[label={1e}]{0.9;pair} % AO6
        \AO(3cm){s}{1.1;pair} % AO7
        \AO(3cm){s}[label={$3\mathrm{a}_1$}]{2;pair} % AO8
        \AO(3cm){s}[label={$4\mathrm{a}_1$}]{3;} % AO9
        \AO(3cm){s}[label={2e}]{3.9;} % AO10
        \AO(3cm){s}{4.1;} % AO11
        \node at (3cm, -1){\ce{NH_3}};
        \connect{AO1 & AO6, AO1 & AO7, AO1 & AO8}
        \connect{AO4 & AO8, AO4 & AO9, AO4 & AO10, AO4 & AO11}
        %%%%%%%%%%%%%%%%%%%%%%%
        \AO(5cm){s}[label={1s}]{2.5;} % AO12
        \node at (5cm, -1){H};
        \connect{AO5 & AO12, AO6 & AO12, AO7 & AO12, AO8 & AO12, AO9 & AO12, AO10 & AO12, AO11 & AO12, }
        \EnergyAxis[title=$E$]
    \end{MOdiagram} 
\end{document}

enter image description here

modiagram does not support those double and triple lines. Please read the documentation for all the features and well explained examples.

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[Tex/LaTex] Molecular orbital diagrams in LaTeX

I started doing an example on the basis of your first example picture, but hopefully you can adapt the ideas.

When constructing TikZ figures, I often find the libraries matrix and chains very helpful. And also thinking about the picture one small piece at a time.

So while waiting for our resident TikZ-deity Jake to show up with something much more elegant, I'd like to present my take on the first example picture (Plain-TeX):

\input tikz
\let\up\uparrow \let\down\downarrow % just to shorten a little
\usetikzlibrary{chains,matrix}
\tikzpicture[
  a/.style={on chain,join,draw,rounded corners,minimum size=1.5em,inner sep=1pt},
  r/.style={a,text=red},
  every scope/.style={start chain,node distance=1mm}
  ]
  \matrix[matrix of nodes,column sep=1.5em,row sep=1.5ex] (mx) {
    &\scope[xshift=1em]\coordinate[a](A);
      \node[a,label=below:$\sigma_\rho^*$]{};
      \coordinate[a](C);\endscope\\
    &\scope\coordinate[a](D);
      \node[r,label=below:$\pi_x^*$]{$\up$};
      \node[r,label=below:$\pi_y^*$]{$\up$};
      \coordinate[a](G);\endscope\\
    \scope\node[a]{$\up$}; \node[a]{$\up$}; \node[a]{$\up\,\down$};
      \coordinate[a](H);\endscope&&
      \scope\coordinate[a](I);
        \node[a]{$\up\,\down$}; \node[a]{$\down$}; \node[a]{$\down$};\endscope\\
    &\scope\coordinate[a](J);
      \node[a,label=below:$\pi_x$]{$\up\,\down$};
      \node[a,label=below:$\pi_y$]{$\up\,\down$};
      \coordinate[a](K);\endscope\\
    &\scope[xshift=1em]\coordinate[a](L);
      \node[a,label=below:$\sigma_\rho$]{$\up\,\down$};
      \coordinate[a](N);\endscope\\
  };

  \draw (H)--(A) (H)--(D) (H)--(J) (H)--(L)
        (I)--(C) (I)--(G) (I)--(K) (I)--(N);

\endtikzpicture
\bye

enter image description here

I think you could separate the drawing of the chain to outside of the matrix, and be able to branch things.

[Tex/LaTex] Need help making a calender template in LaTeX

This might not be the simplest way of doing things and the positioning of the days on the second row probably needs tidying up, but hopefully shows how to proceed to get the required output.

\documentclass[tikz,border=5]{standalone}
\usetikzlibrary{calendar,backgrounds}    
\newcount\daycount
\begin{document}    
\begin{tikzpicture}[background rectangle/.style={fill=black!95}, show background rectangle]
\calendar[%
dates=2015-01-01 to 2015-06-last,
every day/.style={anchor=base west, font=\sffamily},
execute before day scope={
  \ifdate{day of month=1}{%
    % On the first of the month move down...
    \pgftransformyshift{-6em}%
    % ...do the month label...
    \tikzmonthcode%
    % ...and draw the line.
    \draw [line cap=round,white, thick] (0,-.75em) -- (18*2em,-.75em);
  }{}%
},
execute at begin day scope={
  % Grr. \pgfcalendarcurrentday is zero prefixed
  % so the math parser will think it is octal.
  \daycount=\pgfcalendarcurrentday\relax
  % Now shift into position for the current day.
  \pgftransformxshift{(mod(\daycount-1,18)+(\daycount>18)*2.5)*2em}%
  \pgftransformyshift{-floor(\daycount/19)*2em}%
},
every month/.style={anchor=text, yshift=-3em, text=white, font=\rmfamily}
] if (Sunday) [text=red] else [text=white] ;
\end{tikzpicture}
\end{document}

enter image description here

Best Answer

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[Tex/LaTex] Molecular orbital diagrams in LaTeX

[Tex/LaTex] Need help making a calender template in LaTeX

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