Benchmark calculations of thermal reaction rates. I. Quantal scattering theory

David C. Chatfield, Donald G. Truhlar, David W. Schwenke

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

The thermal rate coefficient for the prototype reaction H + H 2→H2 + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency.

Original languageEnglish (US)
Pages (from-to)2040-2044
Number of pages5
JournalThe Journal of chemical physics
Volume94
Issue number3
DOIs
StatePublished - 1991

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