Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices

Autores
Alcoba, Diego Ricardo; Lain, Luis; Torre, Alicia; Oña, Ofelia Beatriz; Tiznado, William
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor matrices of those states. The formulation of the Fukui and dual-descriptor matrices in the basis set representation provides a simple evaluation of similarity indices, which show that the reactivity of the excited state is reversed from that of the ground state. The dependence of these indices on the electronic correlation is studied by means of numerical determinations performed in selected systems at different theoretical levels.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Tiznado, William. Universidad Andrés Bello; Chile
Materia
Fukui Function
Dual-Descriptor
Reactivity
Descriptor Matrices
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:11336/80990
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Ground and excited state similarity studies by means of Fukui and dual-descriptor matricesAlcoba, Diego RicardoLain, LuisTorre, AliciaOña, Ofelia BeatrizTiznado, WilliamFukui FunctionDual-DescriptorReactivityDescriptor Matriceshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor matrices of those states. The formulation of the Fukui and dual-descriptor matrices in the basis set representation provides a simple evaluation of similarity indices, which show that the reactivity of the excited state is reversed from that of the ground state. The dependence of these indices on the electronic correlation is studied by means of numerical determinations performed in selected systems at different theoretical levels.Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Lain, Luis. Universidad del País Vasco; EspañaFil: Torre, Alicia. Universidad del País Vasco; EspañaFil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Tiznado, William. Universidad Andrés Bello; ChileElsevier Science2012-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/80990Alcoba, Diego Ricardo; Lain, Luis; Torre, Alicia; Oña, Ofelia Beatriz; Tiznado, William; Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices; Elsevier Science; Chemical Physics Letters; 549; 10-2012; 103-1070009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261412009475info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.08.030info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:49:23Zoai:ri.conicet.gov.ar:11336/80990instacron: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:34982025-09-03 09:49:24.002CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
title Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
spellingShingle Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
Alcoba, Diego Ricardo
Fukui Function
Dual-Descriptor
Reactivity
Descriptor Matrices
title_short Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
title_full Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
title_fullStr Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
title_full_unstemmed Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
title_sort Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Lain, Luis
Torre, Alicia
Oña, Ofelia Beatriz
Tiznado, William
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Lain, Luis
Torre, Alicia
Oña, Ofelia Beatriz
Tiznado, William
author_role author
author2 Lain, Luis
Torre, Alicia
Oña, Ofelia Beatriz
Tiznado, William
author2_role author
author
author
author
dc.subject.none.fl_str_mv Fukui Function
Dual-Descriptor
Reactivity
Descriptor Matrices
topic Fukui Function
Dual-Descriptor
Reactivity
Descriptor Matrices
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor matrices of those states. The formulation of the Fukui and dual-descriptor matrices in the basis set representation provides a simple evaluation of similarity indices, which show that the reactivity of the excited state is reversed from that of the ground state. The dependence of these indices on the electronic correlation is studied by means of numerical determinations performed in selected systems at different theoretical levels.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Torre, Alicia. Universidad del País Vasco; España
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Tiznado, William. Universidad Andrés Bello; Chile
description This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor matrices of those states. The formulation of the Fukui and dual-descriptor matrices in the basis set representation provides a simple evaluation of similarity indices, which show that the reactivity of the excited state is reversed from that of the ground state. The dependence of these indices on the electronic correlation is studied by means of numerical determinations performed in selected systems at different theoretical levels.
publishDate 2012
dc.date.none.fl_str_mv 2012-10
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/11336/80990
Alcoba, Diego Ricardo; Lain, Luis; Torre, Alicia; Oña, Ofelia Beatriz; Tiznado, William; Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices; Elsevier Science; Chemical Physics Letters; 549; 10-2012; 103-107
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/80990
identifier_str_mv Alcoba, Diego Ricardo; Lain, Luis; Torre, Alicia; Oña, Ofelia Beatriz; Tiznado, William; Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices; Elsevier Science; Chemical Physics Letters; 549; 10-2012; 103-107
0009-2614
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://www.sciencedirect.com/science/article/pii/S0009261412009475
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.08.030
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
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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_ 1842268971168956416
score 13.13397

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