A method to constrain vibrational energy in quasiclassical trajectory calculations

Abstract

In this paper, we present a general method to constrain the classical energy of a vibrational mode to be greater than a specifled amount. In particular, zero-point energy constraints can be applied with this method to (zero-order) vibrational modes of a polyatomic system or complex. A demonstration of the method is made for a model two-mode Henon–Heiles Hamiltonian.