Issue 46, 2017

Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations

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.

Graphical abstract: Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations

Supplementary files

Article information

Article type
Communication
Submitted
09 9月 2017
Accepted
07 11月 2017
First published
10 11月 2017
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2017,19, 31007-31010

Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations

L. Blancafort and A. A. Voityuk, Phys. Chem. Chem. Phys., 2017, 19, 31007 DOI: 10.1039/C7CP06152H

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