ISSN:
0192-8651
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
In the research of electron transfer (ET) reactions, the theoretical calculation of the ET matrix element VBA is of special importance. Some examples in which the two electron-localized states have a zero overlap were found. Thus, a new procedure for VBA calculation was developed and applied to the investigation of the donor-acceptor 90° oriented ET reactions. This procedure, which is a supplement necessary to the recently developed approach suitable for a nonorthogonal case, was derived in detail. To check the rationality of the zero value of VBA in the reaction O2O-2 → O-2O2, the angle dependence of SBA and VBA between two electron-localized states was calculated. © 1996 by John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
