Incorporation of quantum effects in generalized-transition-state theory

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. We present a selection of new calculations that illustrate important effects, and we also review some published results in the same context. The results presented here are for the reactions H + H₂, D + D₂, Mu + H₂, Mu + D₂, Cl + T₂, Cl + HD, Cl + DH, I + H₂, Cl + HCl, OH + H₂, OH + HD, OH + DH, and for the bound species H₂O and SO₂.