Estimation of the Coupling Matrix Elements for One-Electron Transfer Systems
- 1 August 1971
- journal article
- Published by Optica Publishing Group in Applied Optics
- Vol. 10 (8) , 1848-1855
- https://doi.org/10.1364/ao.10.001848
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.Keywords
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