Variational reaction path algorithm

摘要

In this paper we propose a new algorithm for calculating a reaction path and a set of local vibrational frequencies along a reaction path for dynamics calculations. The new method yields reasonable vibrational frequencies even when using a large step size. The algorithm is tested by carrying out variational transition state theory calculations including multidimensional semiclassical tunneling contributions, for the reaction OH+H-2-->H2O+H, and the results are very promising. (C) 1998 American Institute of Physics. [S0021-9606(98)00834-4]. [References: 31]