Incorporation of quantum effects in generalized-transition-state theory

Abstract

This is a status report on practical aspects of the incorporation of quantum effects in generalized-transition-state theory. Attention is centered on methods for bound-mode quantization, including anharmonicity, and for estimating tunneling probabilities with account of the effects of reaction-path curvature. The emphasis is on methods that can be applied generally, and these methods are tested against accurate quantal results that are available for a few relatively simple cases. A selection of new calculations that illustrate important effects and some published results in the same context are presented in this report. The results presented here are for the reactions H + H/sub 2/, D + D/sub 2/, Mu + H/sub 2/, Mu + D/sub 2/, Cl + T/sub 2/, Cl + HD, Cl + DH, I + H/sub 2/, Cl + HCl, OH + H/sub 2/, OH + HD, OH + DH, and for the bound species H/sub 2/O and SO/sub 2/.