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

Eleectron transfer for large molecules through delocalization

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.