ON THE NONORTHOGONAL BASIS-SET CALCULATIONS OF THE BRIDGE-MEDIATED ELECTRONIC MATRIX-ELEMENTS

Authors
STUCHEBRUKHOV AA
Citation
Aa. Stuchebrukhov, ON THE NONORTHOGONAL BASIS-SET CALCULATIONS OF THE BRIDGE-MEDIATED ELECTRONIC MATRIX-ELEMENTS, Chemical physics letters, 265(6), 1997, pp. 643-648
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
265
Issue
6
Year of publication
1997
Pages
643 - 648
Database
ISI
SICI code
0009-2614(1997)265:6<643:OTNBCO>2.0.ZU;2-9
Abstract
A simple derivation of the tunneling superexchange matrix element for long-distance electron transfer reactions is presented. Non-orthogonal ity (overlaps) of the donor and acceptor orbitals and the bridging orb itals are explicitly taken into account. (C) 1997 Elsevier Science B.V .