Transition dipole moments of the Qy band in photosynthetic pigments

Autores
Oviedo, María Belén; Sanchez, Cristian Gabriel
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we calculate the Q y transition dipole moments vector direction and strength for a series of important photosynthetic pigments. We obtain good agreement with first-principles and experimental results and provide insights into the detailed nature of these excitations from the time evolving populations of molecular orbitals involved as well as correlations between pigment chemistry and dipole strength. © 2011 American Chemical Society.
Fil: Oviedo, María Belén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
Transition Dipole Moment
Photosynthesis
Time-Dependent Dftb
Time-Dependent Dft
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/61733
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Transition dipole moments of the Qy band in photosynthetic pigmentsOviedo, María BelénSanchez, Cristian GabrielTransition Dipole MomentPhotosynthesisTime-Dependent DftbTime-Dependent Dfthttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we calculate the Q y transition dipole moments vector direction and strength for a series of important photosynthetic pigments. We obtain good agreement with first-principles and experimental results and provide insights into the detailed nature of these excitations from the time evolving populations of molecular orbitals involved as well as correlations between pigment chemistry and dipole strength. © 2011 American Chemical Society.Fil: Oviedo, María Belén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaAmerican Chemical Society2011-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/61733Oviedo, María Belén; Sanchez, Cristian Gabriel; Transition dipole moments of the Qy band in photosynthetic pigments; American Chemical Society; Journal of Physical Chemistry A; 115; 44; 11-2011; 12280-122851089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp203826qinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp203826qinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:50:29Zoai:ri.conicet.gov.ar:11336/61733instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 14:50:29.609CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Transition dipole moments of the Qy band in photosynthetic pigments
title Transition dipole moments of the Qy band in photosynthetic pigments
spellingShingle Transition dipole moments of the Qy band in photosynthetic pigments
Oviedo, María Belén
Transition Dipole Moment
Photosynthesis
Time-Dependent Dftb
Time-Dependent Dft
title_short Transition dipole moments of the Qy band in photosynthetic pigments
title_full Transition dipole moments of the Qy band in photosynthetic pigments
title_fullStr Transition dipole moments of the Qy band in photosynthetic pigments
title_full_unstemmed Transition dipole moments of the Qy band in photosynthetic pigments
title_sort Transition dipole moments of the Qy band in photosynthetic pigments
dc.creator.none.fl_str_mv Oviedo, María Belén
Sanchez, Cristian Gabriel
author Oviedo, María Belén
author_facet Oviedo, María Belén
Sanchez, Cristian Gabriel
author_role author
author2 Sanchez, Cristian Gabriel
author2_role author
dc.subject.none.fl_str_mv Transition Dipole Moment
Photosynthesis
Time-Dependent Dftb
Time-Dependent Dft
topic Transition Dipole Moment
Photosynthesis
Time-Dependent Dftb
Time-Dependent Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we calculate the Q y transition dipole moments vector direction and strength for a series of important photosynthetic pigments. We obtain good agreement with first-principles and experimental results and provide insights into the detailed nature of these excitations from the time evolving populations of molecular orbitals involved as well as correlations between pigment chemistry and dipole strength. © 2011 American Chemical Society.
Fil: Oviedo, María Belén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we calculate the Q y transition dipole moments vector direction and strength for a series of important photosynthetic pigments. We obtain good agreement with first-principles and experimental results and provide insights into the detailed nature of these excitations from the time evolving populations of molecular orbitals involved as well as correlations between pigment chemistry and dipole strength. © 2011 American Chemical Society.
publishDate 2011
dc.date.none.fl_str_mv 2011-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/61733
Oviedo, María Belén; Sanchez, Cristian Gabriel; Transition dipole moments of the Qy band in photosynthetic pigments; American Chemical Society; Journal of Physical Chemistry A; 115; 44; 11-2011; 12280-12285
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/61733
identifier_str_mv Oviedo, María Belén; Sanchez, Cristian Gabriel; Transition dipole moments of the Qy band in photosynthetic pigments; American Chemical Society; Journal of Physical Chemistry A; 115; 44; 11-2011; 12280-12285
1089-5639
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp203826q
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp203826q
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1846083029319024640
score 13.22299

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