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Tolbert, S.

Publications and source records attributed to Tolbert, S..

Electron Transfer for Large Molecules through Delocalization

Electron transfer for large molecules lies in between a Marcus-Theory two-state transfer and a Landauer description. We discuss a delocalization formalism which,through the introduction of artificial electric fields which emulate bulk dipole fields, allows calculation between a pair of identical molecules (A+A- (R)A-+A) with several open states. Dynamical electron polarization effects can be inserted with TDDFT and are crucial for large separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗