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Towards a state-to-state transition state theory

Kuppermann, A. and Levine, R. D. (1985) Towards a state-to-state transition state theory. Journal of Chemical Physics, 83 (4). pp. 1671-1676. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:KUPjcp85

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Abstract

We assume that, having arrived at the transition state, the branching into the different product states is independent of the initial quantum states of the reactants. This assumption plus the familiar transition state approximation (that the reaction rate is the rate of the passage across the barrier) yields an expression for the state-to-state cross section in terms of the state-to-all one, as well as microcanonical rate constants. Models, adiabatic correlations, purely statistical considerations, or collinear computations can provide the required input for the theory. Exact quantal computations on the 3D H + H2 reaction are found to satisfy the assumed factorization quite well. Furthemore, reaction probabilities derived from a line-of-centers model, with a barrier height dependent on the approach angle, account for the probabilities derived from the exact quantal computation.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.449405DOIUNSPECIFIED
http://link.aip.org/link/?JCPSA6/83/1671/1PublisherUNSPECIFIED
Additional Information:© 1985 American Institute of Physics. Received 13 February 1985; accepted 30 April 1985. One of us (A.K.) thanks the chairman and staff of the Fritz Haber Research Center for Molecular Dynamics, where this work was performed, for their warm hospitality and help. We thank Dr. Y.M. Engel for carrying out the numerical work necessary to generate Tables II and III. The research of A.K. was supported in part by the United States Air Force Office of Scientific Research (Grant No. AFOSR-82-0341). The Fritz Haber Research Center is supported by the Minerva Gesellshaft für die Forschung, mbH, Munich, West Germany. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7150.
Funders:
Funding AgencyGrant Number
Air Force Office of Scientific ResearchAFOSR-82-0341
Minerva Gesellshaft für die Forschung, mbHUNSPECIFIED
Subject Keywords:CHEMICAL REACTION KINETICS, QUANTUM MECHANICS, HYDROGEN, CHEMICAL REACTIONS, PROBABILITY, CROSS SECTIONS
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Arthur Amos Noyes Laboratory of Chemical Physics7150
Record Number:CaltechAUTHORS:KUPjcp85
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:KUPjcp85
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:12301
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:24 Nov 2008 19:39
Last Modified:26 Dec 2012 10:30

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