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Cumulative reaction probabilities for H+H2→H2+H from a knowledge of the anharmonic force field

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
192
Issue
4
Identifiers
DOI: 10.1016/0009-2614(92)85491-r
Disciplines
  • Physics

Abstract

Abstract In an earlier publication, the authors showed how knowledge of a quartic force field expanded about a transition state can be used to obtain transition state theory tunneling probabilities. Thus coupling between the reaction mode and other modes is included in this second-order perturbation theory approach. Here we study the very anharmonic reaction H+H 2→H 2+H and show that even in this extreme case, there is reasonable agreement between the cumulative reaction probabilities calculated by this semiclassical approach, and full quantum calculations.

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