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Unimolecular reaction rate theory for transition states of partial looseness. II. Implementation and analysis with applications to NO2 and C2H6 dissociations

Wardlaw, David M. and Marcus, R. A. (1985) Unimolecular reaction rate theory for transition states of partial looseness. II. Implementation and analysis with applications to NO2 and C2H6 dissociations. Journal of Chemical Physics, 83 (7). pp. 3462-3480. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:WARjcp85

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Abstract

Implementation of RRKM theory for unimolecular dissociations having transition states of any degree of looseness is described for reactions involving dissociation into two fragments. The fragments may be atomic, diatomic, or polyatomic species. Action-angle and internal coordinates for the transitional modes of the reaction, transformations to Cartesian coordinates, and other calculational aspects are described. Results for the NO2-->NO+O reaction are presented, including the dependence of the microcanonical rate constant on the bond fission and bending potentials for model potential energy surfaces. Illustrative calculations for the C2H6-->2CH3 reaction are also given.


Item Type:Article
Additional Information:Copyright © 1985 American Institute of Physics. Received 22 April 1985; accepted 6 June 1985. It is a pleasure to acknowledge the support of this research by the National Science Foundation, USA, and (DMW) by a NSERC of Canada Postdoctoral Research Fellowship. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7186.
Subject Keywords:DISSOCIATION, NITROGEN DIOXIDE, ETHANE, CHEMICAL REACTION KINETICS
Record Number:CaltechAUTHORS:WARjcp85
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:WARjcp85
Alternative URL:http://dx.doi.org/10.1063/1.449151
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10768
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:07 Jun 2008
Last Modified:26 Dec 2012 10:04

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