Vibrational excitation in atom exchange reactions

Abstract

A simple, predictive, retreat coordinate model has been developed for the calculation of vibrational distributions in exothermic atom transfer reactions. Reaction is assumed to take place over a BEBO (bond energy–bond order) potential energy surface and the relative contributions made by attractive and repulsive release are assessed. The method has been applied to three types of reaction system, X + HY, H + XY and X + YZ.