 |
|
|
Occupancies
calculator window
At this window the occupancies of e.g. electronic states can be
calculated by their energies. This utility is not related to Chemcraft
visualization possibilities. The occupancies are calculated by the Boltzman
equation:
Here Ni and N0 are the
occupancies of the i-th and the first (lowest) state, Gi and G0 are the
corresponding degeneracy coefficients, Ei is the energy of the i-th state, k is the Boltzman constant and
T is the absolute temperature.
| |
