PHYSICAL FACTORS GOVERNING THE AMPLITUDE OF THE ELECTRON-TRANSFER INTEGRAL IN MIXED-VALENCE COMPOUNDS

Authors
CALZADO CJ MALRIEU JP SANZ JF
Citation
Cj. Calzado et al., PHYSICAL FACTORS GOVERNING THE AMPLITUDE OF THE ELECTRON-TRANSFER INTEGRAL IN MIXED-VALENCE COMPOUNDS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(21), 1998, pp. 3659-3667
Citations number
92
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
102
Issue
21
Year of publication
1998
Pages
3659 - 3667
Database
ISI
SICI code
1089-5639(1998)102:21<3659:PFGTAO>2.0.ZU;2-Y
Abstract
This paper first reviews the various methods of calculation of the tra nsfer integral in mixed valence compounds. The different physical effe cts affecting the electron transfer, namely overlap, through bond delo calization, relaxation and polarization of molecular orbitals, and cor relation contributions are described and discussed. Illustrative model problems are proposed, and the ability of the various treatments to i ncorporate these physical effects is studied.