Electron transfer integral between two zero-overlap states

✍ Scribed by Li, Xiang-Yuan; Tian, An-Min; He, Fu-Cheng; Yan, Guo-Sen

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 260 KB
• Volume: 17
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(19960715)17:9<1108::aid-jcc3>3.0.co;2-w

✦ Synopsis

In the research of electron transfer (ET) reactions, the theoretical calculation of the ET matrix element V,, is of special importance. Some examples in which the two electron-localized states have a zero overlap were found. Thus, a new procedure for V B , calculation was developed and applied to the investigation of the donor-acceptor 90" oriented ET reactions. This procedue, 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 V,, in the reaction 0,O; + O,O,, the angle dependence of S,, and VBA between two electron-localized states was calculated. Wiley & Sons, Inc.