A model for orientation effects in electron-transfer reactions

Paul Siders; Robert J. Cave; R. A. Marcus

doi:10.1063/1.447665

A model for orientation effects in electron-transfer reactions

Paul Siders, Robert J. Cave, R. A. Marcus

Chemistry & Biochemistry

Research output: Contribution to journal › Article › peer-review

111 Scopus citations

Abstract

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 T_BA. 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.

Original language	English (US)
Pages (from-to)	5613-5624
Number of pages	12
Journal	The Journal of chemical physics
Volume	81
Issue number	12
DOIs	https://doi.org/10.1063/1.447665
State	Published - 1984

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10.1063/1.447665

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abstract = "A method for solving the single-particle Schr{\"o}dinger equation with an oblate spheroidal potential of finite depth is presented. The wave functions are then used to calculate the matrix element TBA 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 TBA for states of spherical wells are presented and used to analyze the nodal structure effects for TBA for the spheroidal wells.",

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AU - Siders, Paul

AU - Cave, Robert J.

AU - Marcus, R. A.

PY - 1984

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AB - 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 TBA 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 TBA for states of spherical wells are presented and used to analyze the nodal structure effects for TBA for the spheroidal wells.

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JF - The Journal of chemical physics

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ER -

A model for orientation effects in electron-transfer reactions

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