Estimation of the coupling matrix elements for one-electron transfer systems.

A semiempirical method, based on a correlation of ninety-nine calculated or measured values, is suggested for estimating the coupling matrix elements H(12) needed in a Landau-Zener calculation. The procedure is applicable to one-electron transfer problems, such as charge transfer and ion-ion recombination calculations, and requires only a knowledge of the crossing distance R(x), and readily available atomic properties such as ionization potentials, electron affinities, and atomic energy levels. A discussion follows explaining the possible applications and limitations of the method.