Classical reaction probabilities, cross sections and rate constants for the O(D-1)+H-2->OH+H reaction

A J Alexander, F J Aoiz, L Banares, M Brouard, V J Herrero, J P Simons

Research output: Contribution to journalArticlepeer-review

Abstract

Reaction probabilities, total reaction cross sections as a function of collision energy, and rate constants have been calculated using the quasi-classical trajectory (QCT) method for the O(D-1) + H-2 reaction on several ab initio potential energy surfaces (PES), including the recent one by Ho, Hollebeck, Rabitz, Harding and Schatz. Detailed QCT results on the Schinke and Lester PES are compared with recent time-dependent wavepacket calculations on the same PES, showing good agreement. The QCT thermal rate constants calculated on the PES of Ho et al. ari-in better accord with the experimental determinations than those calculated on the Schinke-Lester PES. (C) 1997 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)313-324
Number of pages12
JournalChemical Physics Letters
Volume278
Issue number4-6
Publication statusPublished - 31 Oct 1997

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