Semiclassical Evaluation of the Translational‐Vibrational Coupling from the Potential Energy Surface of an Atom‐Diatom Reaction

Abstract

AbstractGiven a potential energy surface for a linear triatomic system, it is shown how internal coordinates leading to natural separation of translational and vibrational kinetic energy can be introduced. On this basis the coupling constant for translational‐vibrational interaction is calculated within the framework of a semiclassical approximation. Applying a strong coupling scheme to highly exoergic reactions an estimate of the product vibrational energy can be made. The procedure is applied to the system F + H2 for which recently an ab initio‐computed potential energy surface has become available.