Dynamical simulation of the optical response of photosynthetic pigments

Autores
Oviedo, María Belén; Negre, Christian Francisco Andres; Sanchez, Cristian Gabriel
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
From time integration of the electron dynamics under a density functional tight binding Hamiltonian in the presence of external time varying electric fields, we obtain the absorption spectra of a series of chlorophylls and bacteriochlorophylls. We obtain good agreement with the observed experimental energies as well as with fully ab initio results in the literature for the main absorption bands. As a first step towards an atomistic description of energy transfer between chromophores in photosynthetic antenna systems we calculate the coupling energy between the excitations of two chlorophyll a molecules as a function of the distance as well as the transfer of energy between these when one of them is subjected to laser illumination.
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: Negre, Christian Francisco Andres. 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
Chlorophylls
Optical Properties
Photosynthesis
Quantum Dynamical Simulations
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:11336/70322
Acceder
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spelling Dynamical simulation of the optical response of photosynthetic pigmentsOviedo, María BelénNegre, Christian Francisco AndresSanchez, Cristian GabrielChlorophyllsOptical PropertiesPhotosynthesisQuantum Dynamical Simulationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1From time integration of the electron dynamics under a density functional tight binding Hamiltonian in the presence of external time varying electric fields, we obtain the absorption spectra of a series of chlorophylls and bacteriochlorophylls. We obtain good agreement with the observed experimental energies as well as with fully ab initio results in the literature for the main absorption bands. As a first step towards an atomistic description of energy transfer between chromophores in photosynthetic antenna systems we calculate the coupling energy between the excitations of two chlorophyll a molecules as a function of the distance as well as the transfer of energy between these when one of them is subjected to laser illumination.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: Negre, Christian Francisco Andres. 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; ArgentinaRoyal Society of Chemistry2010-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/70322Oviedo, María Belén; Negre, Christian Francisco Andres; Sanchez, Cristian Gabriel; Dynamical simulation of the optical response of photosynthetic pigments; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 12; 25; 3-2010; 6706-67111463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b926051j#!divAbstractinfo:eu-repo/semantics/altIdentifier/doi/10.1039/b926051jinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:44:40Zoai:ri.conicet.gov.ar:11336/70322instacron: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 15:44:40.935CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dynamical simulation of the optical response of photosynthetic pigments
title Dynamical simulation of the optical response of photosynthetic pigments
spellingShingle Dynamical simulation of the optical response of photosynthetic pigments
Oviedo, María Belén
Chlorophylls
Optical Properties
Photosynthesis
Quantum Dynamical Simulations
title_short Dynamical simulation of the optical response of photosynthetic pigments
title_full Dynamical simulation of the optical response of photosynthetic pigments
title_fullStr Dynamical simulation of the optical response of photosynthetic pigments
title_full_unstemmed Dynamical simulation of the optical response of photosynthetic pigments
title_sort Dynamical simulation of the optical response of photosynthetic pigments
dc.creator.none.fl_str_mv Oviedo, María Belén
Negre, Christian Francisco Andres
Sanchez, Cristian Gabriel
author Oviedo, María Belén
author_facet Oviedo, María Belén
Negre, Christian Francisco Andres
Sanchez, Cristian Gabriel
author_role author
author2 Negre, Christian Francisco Andres
Sanchez, Cristian Gabriel
author2_role author
author
dc.subject.none.fl_str_mv Chlorophylls
Optical Properties
Photosynthesis
Quantum Dynamical Simulations
topic Chlorophylls
Optical Properties
Photosynthesis
Quantum Dynamical Simulations
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 time integration of the electron dynamics under a density functional tight binding Hamiltonian in the presence of external time varying electric fields, we obtain the absorption spectra of a series of chlorophylls and bacteriochlorophylls. We obtain good agreement with the observed experimental energies as well as with fully ab initio results in the literature for the main absorption bands. As a first step towards an atomistic description of energy transfer between chromophores in photosynthetic antenna systems we calculate the coupling energy between the excitations of two chlorophyll a molecules as a function of the distance as well as the transfer of energy between these when one of them is subjected to laser illumination.
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: Negre, Christian Francisco Andres. 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 time integration of the electron dynamics under a density functional tight binding Hamiltonian in the presence of external time varying electric fields, we obtain the absorption spectra of a series of chlorophylls and bacteriochlorophylls. We obtain good agreement with the observed experimental energies as well as with fully ab initio results in the literature for the main absorption bands. As a first step towards an atomistic description of energy transfer between chromophores in photosynthetic antenna systems we calculate the coupling energy between the excitations of two chlorophyll a molecules as a function of the distance as well as the transfer of energy between these when one of them is subjected to laser illumination.
publishDate 2010
dc.date.none.fl_str_mv 2010-03
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/11336/70322
Oviedo, María Belén; Negre, Christian Francisco Andres; Sanchez, Cristian Gabriel; Dynamical simulation of the optical response of photosynthetic pigments; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 12; 25; 3-2010; 6706-6711
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70322
identifier_str_mv Oviedo, María Belén; Negre, Christian Francisco Andres; Sanchez, Cristian Gabriel; Dynamical simulation of the optical response of photosynthetic pigments; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 12; 25; 3-2010; 6706-6711
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b926051j#!divAbstract
info:eu-repo/semantics/altIdentifier/doi/10.1039/b926051j
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
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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
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score 13.22299

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