Thermochemical Kinetic Analysis of Tunneling and the Incorporation of Tunneling Contributions in Thermochemical Kinetics

Donald G. Truhlar, Bruce C. Garrett

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

We partition the phenomenological enthalpy and entropy of activation for five hydrogen atom transfer reactions, H + H2 → H2+ H, D + H2→ HD + H, H + D2→ HD + D, O(3P) + H2→ OH + H, and OH + H2→ H2O + H into substantial and nonsubstantial contributions. The latter, which are not considered explicitly in previous thermochemical kinetic models, are very significant. The present analysis could serve as the start of a semiempirical data base for the inclusion of variational and tunneling effects in future thermochemical kinetic models.

Original languageEnglish (US)
Pages (from-to)1232-1236
Number of pages5
JournalJournal of the American Chemical Society
Volume111
Issue number4
DOIs
StatePublished - Feb 1 1989

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