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A test of two approximate two-state treatments for the dynamics of H-atom transfers between two heavy particles

Klippenstein, Stephen J. and Babamov, Vasil K. and Marcus, R. A. (1986) A test of two approximate two-state treatments for the dynamics of H-atom transfers between two heavy particles. Journal of Chemical Physics, 85 (4). pp. 1924-1930. ISSN 0021-9606.

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Reactive transition probabilities and Boltzmann-averaged reactive transition probabilities for a slightly off-resonant model H-atom transfer system with an appreciable energy barrier are calculated using the approximate methods of Babamov et al. and of Crothers–Stückelberg. Both are compared with the corresponding quantities obtained from a numerical two-state treatment of the same model system. The method of Babamov et al. is seen to give more accurate results for the transition probabilities at energies below and around the reaction threshold, and much more accurate results for the Boltzmann-averaged probabilities in a wide range of temperatures than the second method. The relative merits of the two formulas are discussed.

Item Type:Article
Additional Information:Copyright © 1986 American Institute of Physics. Received 6 March 1986; accepted 17 April 1986. It is a pleasure to acknowledge support of this Research by the Office of Naval Research. SJK gratefully acknowledge the support of a Natural Sciences and Engineering Research Council of Canada postgraduate scholarship, 1984-1986. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7375.
Issue or Number:4
Record Number:CaltechAUTHORS:KLIjcp86a
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ID Code:10295
Deposited By: Archive Administrator
Deposited On:22 Apr 2008
Last Modified:26 Dec 2012 09:58

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