Vibrational contributions to cubic response functions from vibrational configuration interaction response theory.
Hansen MB , Christiansen O
The Journal of chemical physics
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.
Copyright(C) 2006 BIOIMPACT Co., Ltd. All Rights Reserved