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

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

The authors acknowledge the support of the Ministerio de Economía y Competitividad of Spain (project CTQ2015-69363-P), Generalitat de Catalunya (project number 2014SGR931), and Xarxa de Referència en Química Teòrica i Computacional

Physical Chemistry Chemical Physics, 2017, vol. 19, p. 31007-31010

Royal Society of Chemistry (RSC)

Manager: Ministerio de Economía y Competitividad (Espanya)
Author: Blancafort San José, Lluís
Voityuk, Alexander A.
Date: 2017
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
The authors acknowledge the support of the Ministerio de Economía y Competitividad of Spain (project CTQ2015-69363-P), Generalitat de Catalunya (project number 2014SGR931), and Xarxa de Referència en Química Teòrica i Computacional
Format: application/pdf
Citation: https://doi.org/10.1039/C7CP06152H
ISSN: 1463-9076 (versió paper)
1463-9084 (versió electrònica)
Document access: http://hdl.handle.net/10256/14744
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Collection: MINECO/PE 2015-2017/CTQ2015-69363-P
Reproducció digital del document publicat a: https://doi.org/10.1039/C7CP06152H
Articles publicats (D-Q)
Is part of: Physical Chemistry Chemical Physics, 2017, vol. 19, p. 31007-31010
Rights: Attribution 3.0 Spain
Rights URI: http://creativecommons.org/licenses/by/3.0/es/
Subject: Transferència de càrrega
Charge transfer
Dinàmica molecular
Molecular dynamics
Title: Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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