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dc.contributor.author
Freixas Lemus, Victor Manuel
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dc.contributor.author
Tretiak, S.
dc.contributor.author
Makhov, D. V.
dc.contributor.author
Shalashilin, D. V.
dc.contributor.author
Fernández Alberti, Sebastián
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dc.date.available
2022-09-14T11:00:53Z
dc.date.issued
2020-04
dc.identifier.citation
Freixas Lemus, Victor Manuel; Tretiak, S.; Makhov, D. V.; Shalashilin, D. V.; Fernández Alberti, Sebastián; Vibronic Quantum Beating between Electronic Excited States in a Heterodimer; American Chemical Society; Journal of Physical Chemistry B; 124; 19; 4-2020; 3992-4001
dc.identifier.issn
1520-6106
dc.identifier.uri
http://hdl.handle.net/11336/168634
dc.description.abstract
Energy transfer in multichromophoric molecules can be affected by coherences that are induced by the electronic and vibrational couplings between chromophore units. Coherent electron-vibrational dynamics can persist at the subpicosecond time scale even at room temperature. Furthermore, wave-like localized-delocalized motions of the electronic wave function can be modulated by vibrations that actively participate in the intermolecular energy transfer process. Herein, nonadiabatic excited state molecular dynamics simulations have been performed on a rigid synthetic heterodimer that has been proposed as a simplified model for investigating the role and mechanism of coherent energy transfer in multichromophoric systems. Both surface hopping (SH) and Ehrenfest approaches (EHR) have been considered. After photoexcitation of the system at room temperature, EHR simulations reveal an ultrafast beating of electronic populations between the two lowest electronic states. These oscillations are not observed at low temperature and have vibrational origins. Furthermore, they cannot be reproduced using SH approach. This periodic behavior of electronic populations induces oscillations in the spatial localization of the electronic transition density between monomers. Vibrations whose frequencies are near-resonant with energy difference between the two lowest electronic excited states are in the range of the electronic population beating, and they are the ones that contribute the most to the coherent dynamics of these electronic transitions.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Dinámica molecular
dc.subject
Estados excitados
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Vibronic Quantum Beating between Electronic Excited States in a Heterodimer
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-09-13T16:27:02Z
dc.journal.volume
124
dc.journal.number
19
dc.journal.pagination
3992-4001
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Freixas Lemus, Victor Manuel. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Tretiak, S.. Los Alamos National Laboratory; Estados Unidos
dc.description.fil
Fil: Makhov, D. V.. University of Leeds; Reino Unido
dc.description.fil
Fil: Shalashilin, D. V.. University of Leeds; Reino Unido
dc.description.fil
Fil: Fernández Alberti, Sebastián. Universidad Nacional de Quilmes. Departamento de Ciencia y Tecnología; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.journal.title
Journal of Physical Chemistry B
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c01685
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcb.0c01685
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