The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H

David C. Chatfield, Ronald S. Friedman, Gillian C. Lynch, Donald G. Truhlar, David W. Schwenke

Research output: Contribution to journalArticle

56 Citations (Scopus)

Abstract

Accurate quantum mechanical dynamics calculations are reported for the reaction probabilities of O(3P)+H2→OH+H with zero total angular momentum on a single potential energy surface. The results show that the reactive flux is gated by quantized transition states up to the highest energy studied, which corresponds to a total energy of 1.90 eV. The quantized transition states are assigned and compared to vibrationally adiabatic barrier maxima; their widths and transmission coefficients are determined; and they are classified as variational, supernumerary of the first kind, and supernumerary of the second kind. Their effects on state-selected and state-to-state reactivity are discussed in detail.

Original languageEnglish (US)
Pages (from-to)342-362
Number of pages21
JournalThe Journal of Chemical Physics
Volume98
Issue number1
StatePublished - 1993
Externally publishedYes

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Potential energy surfaces
Angular momentum
Fluxes
reactivity
angular momentum
potential energy
energy
coefficients

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Chatfield, D. C., Friedman, R. S., Lynch, G. C., Truhlar, D. G., & Schwenke, D. W. (1993). The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H. The Journal of Chemical Physics, 98(1), 342-362.

The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H. / Chatfield, David C.; Friedman, Ronald S.; Lynch, Gillian C.; Truhlar, Donald G.; Schwenke, David W.

In: The Journal of Chemical Physics, Vol. 98, No. 1, 1993, p. 342-362.

Research output: Contribution to journalArticle

Chatfield, DC, Friedman, RS, Lynch, GC, Truhlar, DG & Schwenke, DW 1993, 'The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H', The Journal of Chemical Physics, vol. 98, no. 1, pp. 342-362.
Chatfield, David C. ; Friedman, Ronald S. ; Lynch, Gillian C. ; Truhlar, Donald G. ; Schwenke, David W. / The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H. In: The Journal of Chemical Physics. 1993 ; Vol. 98, No. 1. pp. 342-362.
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