Vibrational Partition Function
This is used to calculate the vibronic part of
the partition function using an independent Vibrating Molecule object. This
allows levels not included in the full calculation to be taken
account of when calculating the overall partition function and
thus the fraction in any one state. To set this up, set up a calculation for the vibronic
energy levels in a separate file, then create a vibrational
partition function object in the original file (right click on the
molecule object and select "Add New...") and then copy
and paste the vibrating molecule object from the separate file
under the vibrational partition function object. The overall
partition function is then scaled by the ratio of the vibronic
partition function summed over all levels to the same sum, but
only including levels below ESwitch. See The B-X Transition in CH3 for an
example of this in action.
Settings
Active |
If true, use this to generate the partition function |
Parameters
ESwitch |
Vibronic levels with energies below this are assumed to be
included in the rovibronic calculation
|