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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This contains settings controlling the calculation of Multidimensional Franck Condon Factors. One of these should be set up to connect each pair of electronic states between which Franck Condon factors are to be calculated. The per mode settings are contained in a Vibrational Mode Change object for each mode.
| Symmetry | Symmetry of electronic transition moment; default is
'auto' |
| Calculate | True to calculate normal co-ordinate displacements and
Dushinsky matrix from l matrix |
| Strength | Relative electronic transition (dipole) moment - note that
the relative intensity is proportional to the square of this
value. Note: The interpretation of this parameter changed for version 7.1. The scaling is now such that the strength is consistent with the strength parameter in Cartesian transition moments in asymmetric tops and (rank =1) spherical transition moments in linear molecules. |
Right click on the item in the constants
window for the following operations in addition to the
standard ones:
| Dushinsky Matrix... |
Bring up the the Dushinsky Transformation Window for the current pair of states. |
| Print Matrices |
Print detailed information about Franck Condon calculation in the log window. |
| Fix Centre of Mass | Shift atomic co-ordinates so centre of mass is at the origin |
| Set Modes From Calculated | Set mode displacements and rotations from l matrices |