Variational transition state theory study of the reactions Li + HF and Li + HCl on the BO potential energy surfaces

Abstract

Variational transition state theory is used to study the kinetics of the reactions Li + HF and Li + HCl on the BO potential energy surfaces, fitted to ab initio values by Lagana et al. The saddle point, the location of generalized transition state and other kinetic features on the bottleneck of the potential energy surface are obtained. We point out that the location of generalized transition state tends to the direction in which the two atoms with larger reduced mass separate off. It can be determined whether a potential energy surface is accurate or not by a fine analysis of its bottleneck region and a comparison of kinetic calculation with experimental result. This is helpful for building a more accurate potential energy surface.