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