Incorporation of quantum effects in generalized-transition-state theory

Donald G. Truhlar, Alan D. Isaacson, Rex T. Skodje, Bruce C. Garrett

Research output: Contribution to journalArticlepeer-review

247 Scopus citations

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. 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.

Original languageEnglish (US)
Pages (from-to)2252-2261
Number of pages10
JournalJournal of Physical Chemistry
Volume86
Issue number12
DOIs
StatePublished - Jan 1 1982

Fingerprint Dive into the research topics of 'Incorporation of quantum effects in generalized-transition-state theory'. Together they form a unique fingerprint.

Cite this