Molecule Types Vibrational Structure Vibrational Energy Levels and
Franck-Condon Factors | Molecule Types Vibrational Structure Vibrational Energy Levels and
Franck-Condon Factors |
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One of these items may be present for each nucleus in the
molecule under each electronic
state. The number is controlled by the nNuclei setting at the
molecule level. If the l matrix is not being used to
calculate Franck-Condon factors these are not required.
These settings are not shown for versions after 8.0.306, and must
be left at the default settings in earlier versions.
| Spin | Leave at the default (0) |
| AsNext | Leave at the default (False) |
| Mass | Mass of nucleus / amu |
| x | Equilibrium x co-ordinate / Å |
| y | Equilibrium y co-ordinate / Å |
| z | Equilibrium z co-ordinate / Å |
Right click on the item in the constants
window for the following operations in addition to the
standard ones:
| Set Exact Mass | Try to set exact mass from mass (if not zero) and name |