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Issue 46, 2017
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Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations

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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

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Publication details

The article was received on 09 Sep 2017, accepted on 07 Nov 2017 and first published on 10 Nov 2017


Article type: Communication
DOI: 10.1039/C7CP06152H
Citation: Phys. Chem. Chem. Phys., 2017,19, 31007-31010
  • Open access: Creative Commons BY license
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    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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