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 Scopus citations

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
DOIs
StatePublished - Jan 1 1993

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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