A method to constrain vibrational energy in quasiclassical trajectory calculations

Publisher Website
Google Scholar
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.

This publication has 14 references indexed in Scilit: