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.
© 1984 American Institute of Physics
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