Molecule Types Vibrational Structure <Prev Next>

Vibrating Molecule

These are the settings for a molecule as a whole, i.e. those common to all states (but perhaps different for different isotopologues).

Settings

nNuclei Number of atoms. Only required if the l matrix is not being used to calculate Franck-Condon factors, otherwise can be left at zero.
Jmin Not used
Jmax For linear point groups, this is taken as the maximum vibrational angular momentum to include when simulating spectra.
Colour Colour - set to "None" to take value from elsewhere.
PointGroup Point group of molecule. Currently C1, Ci, C2, Cs, D2, C2v, C2h, D2h, Cinfinityv and Dinfinityh are implemented.
nModes Number of vibrational modes to include in the calculation.

Parameters

Abundance Abundance of this isotope; default is 1