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Electron transfer integral between two zero‐overlap states

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.