MOdiagram update

That’s a bit curious: a few days after I first mentioned the MOdiagram package, there is the first update. Here’s what’s new:

  • \atom, \molecule, \AO and \EnergyAxis are now only defined within the MOdiagram environment
  • bugfix in energy splitting process: if the left atom was higher than the right one, the orbital splitting went wrong; this is fixed
  • bugfix in labelling of plain empty orbitals: the labels of empty orbitals in the plain style are not aligned to the labels of full orbitals; this is fixed
  • it is possible to specify different values for energy gain and loss and thus create unbalanced diagrams
  • default values for the AO and MO; if empty values are used, the “;” and “,” can be omitted \Rightarrow less typing is required
  • default node names for the arbitrary AOs have been added
  • horizontal shift of electrons is possible
  • customization of the TikZ style of the atoms and the molecule captions has been added
\begin{MOdiagram}[names]
% spin-up electron shifted to the middle
\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
}
% non symmetrical splitting: 1 down, 0.25 up
\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
}

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