Abstract
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 beinserted with TDDFT and are crucial for large separations.
| Original language | American English |
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| State | Published - 2012 |
| Event | American Chemical Society. 244th ACS National Meeting - Philadelphia, Pennsylvania Duration: 19 Aug 2012 → 23 Aug 2012 |
Conference
| Conference | American Chemical Society. 244th ACS National Meeting |
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| City | Philadelphia, Pennsylvania |
| Period | 19/08/12 → 23/08/12 |
NREL Publication Number
- NREL/CP-5900-56371