Abstract
The donor-acceptor molecular dimer is used for modeling the neutral-ionic transition. Charge transfer interaction and electron coupling to intramolecular vibrations are taken into account explicitly. A way of calculating the adiabatic potential as a function of charge transfer between donor and acceptor molecules is proposed. The relative significance of transfer integral and small-polaron binding energies of donor and acceptor molecules is discussed with respect to the feasibility of a nano-scale neutral-ionic transition.
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