Molecular Nucleus
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.
Settings
| Spin |
Nuclear spin |
| AsNext |
Nucleus is equivalent to following nucleus |
Parameters
| Mass |
Mass of nucleus / amu
|
| x |
Equilibrium x co-ordinate / Å |
| y |
Equilibrium y co-ordinate / Å |
| z |
Equilibrium z co-ordinate / Å |
Operations
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 |
Molecule Types Vibrational Structure Vibrational Energy Levels and
Franck-Condon Factors