VARIATIONAL TRANSITION STATE THEORY - APPLICATION TO A SYMMETRIC EXCHANGE REACTION IN WATER

摘要

Variational transition state theory (VTST) is applied for the first time to a chemical reaction in a liquid. The theory provides accurate estimates of reaction rates and leads to well defined microscopic friction functions. The structure of the optimized planar dividing surface provides insight into the range of solute-solvent interactions for which there is an appreciable effect on the reaction dynamics. The VTST method also allows for separation of the frictional effects of solvent translation, rotation, and stretch modes. The numerical cost is less than an analogous molecular dynamics reactive flux computation and the insight gained is greater. (C) 1995 American Institute of Physics. [References: 38]