Siders, Paul and Cave, Robert J. and Marcus, R. A. (1984) A model for orientation effects in electron‐transfer reactions. Journal of Chemical Physics, 81 (12). pp. 5613-5624. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:20120629-141911399
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A method for solving the single‐particle Schrödinger equation with an oblate spheroidal potential of finite depth is presented. The wave functions are then used to calculate the matrix element T_BA which appears in theories of nonadiabatic electron transfer. The results illustrate the effects of mutual orientation and separation of the two centers on TBA. Trends in these results are discussed in terms of geometrical and nodal structure effects. Analytical expressions related to T_BA for states of spherical wells are presented and used to analyze the nodal structure effects for T_BA for the spheroidal wells.
|Additional Information:||© 1984 American Institute of Physics. Received 18 June 1984; accepted 14 August 1984. It is a pleasure to acknowledge support of this research by the Office of Naval Research. RJC gratefully acknowledges the support of a National Science Foundation Predoctoral fellowship, 1979-1982. 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.|
|Subject Keywords:||matrix elements; orientation; electron transfer; chemical reactions; wave functions; mathematical models|
|Classification Code:||PACS: 82.20.Wt|
|Official Citation:||A model for orientation effects in electron-transfer reactions Paul Siders, Robert J. Cave, and R. A. Marcus, J. Chem. Phys. 81, 5613 (1984), DOI:10.1063/1.447665|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Jason Perez|
|Deposited On:||02 Jul 2012 14:55|
|Last Modified:||26 Dec 2012 15:27|
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