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Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
Lluís Blancafort1, Alexander A Voityuk2
1Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Facultat de Ciències, C/M. A. Capmany 69, 17003 Girona, Spain. lluis.blancafort@udg.edu alexander.voityuk@icrea.cat.
Abstract:
The rate of photoinduced ET in molecular systems is controlled by electronic coupling of the locally excited and charge transfer states. We generalize the Bixon-Jortner-Verhoeven expression for electronic coupling to systems with a small energy gap and derive the transfer integral for charge separation in two model heterojunctions using the excitation energies and oscillator strengths computed with TD DFT. The estimated couplings are in good agreement with the reference values.
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