Vibrational Contributions to Cubic Response Functions From Vibrational Configuration Interaction Response Theory

J Chem Phys. 2011 Oct 21;135(15):154107. doi: 10.1063/1.3652895.

Abstract

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.