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

Donald G. Truhlar; Bruce C. Garrett

doi:10.1021/ja00186a010

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

Donald G. Truhlar, Bruce C. Garrett

Chemistry (Twin Cities)

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36 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 language	English (US)
Pages (from-to)	1232-1236
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	111
Issue number	4
DOIs	https://doi.org/10.1021/ja00186a010
State	Published - Feb 1 1989

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title = "Thermochemical Kinetic Analysis of Tunneling and the Incorporation of Tunneling Contributions in Thermochemical Kinetics",

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.",

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N2 - 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.

AB - 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.

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

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