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Unimolecular reaction rate theory for highly flexible transition states: use of conventional coordinates

Klippenstein, Stephen J. and Marcus, R. A. (1988) Unimolecular reaction rate theory for highly flexible transition states: use of conventional coordinates. Journal of Physical Chemistry, 92 (11). pp. 3105-3109. ISSN 0022-3654 . http://resolver.caltech.edu/CaltechAUTHORS:20150623-150755674

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Abstract

An alternative method for implementing RRKM theory for unimolecular reactions with highly flexible transition states is described using conventional coordinates. The number of available states for motion in the transition state state N_(EJ) is determined via an appropriate average over the absolute space orientations and body-fixed momenta of the two fragments. The results of calculations of N_(EJ) for the C_2H_6 → 2CH_3 reaction (or alternatively for the corresponding recombination reaction) obtained from the present expression are shown to be equivalent numerically to those obtained previously by Wardlaw and Marcus.


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http://dx.doi.org/10.1021/j100322a020 DOIArticle
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Additional Information:© 1987 American Chemical Society. Received: July 23, 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.
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Natural Sciences and Engineering Research Council of Canada (NSERC)1984-1987
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics7633
Record Number:CaltechAUTHORS:20150623-150755674
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20150623-150755674
Official Citation:Unimolecular reaction rate theory for highly flexible transition states: use of conventional coordinates Stephen J. Klippenstein and R. A. Marcus The Journal of Physical Chemistry 1988 92 (11), 3105-3109 DOI: 10.1021/j100322a020
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58458
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:23 Jun 2015 22:18
Last Modified:23 Jun 2015 22:18

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