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Estimation of the Coupling Matrix Elements for One-Electron Transfer Systems

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Abstract

A semiempirical method, based on a correlation of ninety-nine calculated or measured values, is suggested for estimating the coupling matrix elements H12 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 Rx 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.

© 1971 Optical Society of America

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