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High pressure rate constants for unimolecular dissociation/free radical recombination: Determination of the quantum correction via quantum Monte Carlo path integration

Klippenstein, Stephen J. and Marcus, R. A. (1987) High pressure rate constants for unimolecular dissociation/free radical recombination: Determination of the quantum correction via quantum Monte Carlo path integration. Journal of Chemical Physics, 87 (6). pp. 3410-3417. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:KLIjcp87

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Abstract

The determination of a quantum correction factor for the transitional modes of a unimolecular dissociation/free radical recombination reaction having a transition state of varying looseness is described. The quantum correction factor for the high pressure canonical rate constant is calculated via Monte Carlo path integral evaluation of partition function ratios, and is applied to the recombination reaction 2CH3-->C2H6.


Item Type:Article
Additional Information:Copyright © 1987 American Institute of Physics. Received 20 March 1987; accepted 2 June 1987. It is a pleasure to acknowledge support of this research by the National Science Foundation. S.J.K. gratefully acknowledges the support of a Natural Sciences and Engineering Research Council of Canada Postgraduate Scholarship, 1984-1987. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7565.
Record Number:CaltechAUTHORS:KLIjcp87
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:KLIjcp87
Alternative URL:http://dx.doi.org/10.1063/1.452985
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10293
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:22 Apr 2008
Last Modified:26 Dec 2012 09:58

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