DUGiDocsDirect estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
dc.contributor.author
dc.date.accessioned
2017-12-13T09:39:41Z
dc.date.available
2017-12-13T09:39:41Z
dc.date.issued
2017
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1463-9076
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dc.description.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
dc.description.sponsorship
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
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2015-69363-P/ES/OMPUTACION DEL ESTADO EXCITADO: DE ESPECTROS MOLECULARES A SISTEMAS MULTICROMOFORICOS/
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Reproducció digital del document publicat a: https://doi.org/10.1039/C7CP06152H
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Physical Chemistry Chemical Physics, 2017, vol. 19, p. 31007-31010
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Articles publicats (D-Q)
dc.rights
Attribution 3.0 Spain
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dc.title
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
029048
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dc.relation.ProjectAcronym
dc.identifier.eissn
1463-9084