Vibrational contributions to cubic response functions from vibrational configuration interaction response theory.
In continuation of our recent paper on vibrational quadratic response functions for vibrational configuration interaction wave functions, we present in this paper a derivation and implementation of the pure vibrational cubic response function for vibrational configuration interaction wave functions. In addition, we present combined electronic and vibrational cubic response functions derived from sum-over-states expressions in the Born-Oppenheimer framework and a discussion of complicating issues. The implementation enables analytic calculation of the pure vibrational cubic response function via response theory, which constitutes a part of the vibronic cubic response function.
The Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, University of Århus, DK-8000 Århus C, Denmark. mbh@chem.au.dk
Mikkel Bo
MB
Hansen
Ove
O
Christiansen