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A semiclassical model for orientation effects in electron transfer reactions

Cave, Robert J. and Klippenstein, Stephen J. and Marcus, R. A. (1986) A semiclassical model for orientation effects in electron transfer reactions. Journal of Chemical Physics, 84 (6). pp. 3089-3098. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:CAVjcp86

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Abstract

An approximate solution to the single-particle Schrödinger equation with an oblate spheroidal potential well of finite depth is presented. The electronic matrix element HBA for thermal electron transfer is calculated using these wave functions, and is compared with values of HBA obtained using the exact solution of the same Schrödinger equation. The present method yields accurate results for HBA, within the oblate spheroidal potential well model, and is useful for examining the orientational effects of the two centers on the rate of electron transfer.


Item Type:Article
Additional Information:Copyright © 1986 American Institute of Physics. Received 26 August 1985; accepted 12 December 1985. It is a pleasure to acknowledge support of this work by the Office of Naval Research. RJC gratefully acknowledges the support of a National Science Foundation Predoctoral fellowship, 1979-1982. SJK gratefully acknowledges the support of a Natural Sciences and Engineering Research Council of Canada postgraduate scholarship. 1984-1985. The calculations reported in this paper made use of the Dreyfus-NSF theoretical chemistry computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation, and the Sloan Fund of the California Institute of Technology. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7267.
Subject Keywords:ELECTRON TRANSFER, CHARGE EXCHANGE, ORIENTATION, CHEMICAL REACTIONS, CHEMICAL REACTION KINETICS
Record Number:CaltechAUTHORS:CAVjcp86
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:CAVjcp86
Alternative URL:http://dx.doi.org/10.1063/1.450290
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10794
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:11 Jun 2008
Last Modified:26 Dec 2012 10:05

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