Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

Autores
Alcoba, Diego Ricardo; Lain, Luis; Torre, Alicia; Oña, Ofelia Beatriz; Chamorro, Marcelo Eduardo
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work deals with the Fukui and dual reactivity descriptors within the framework of the spinpolarized density functional theory. The first and second derivatives of the electron density and the spin density with respect to the total number of electrons N = Na + Nb and with respect to the spin number NS = Na - Nb have been formulated by means of reduced density matrices in the representation of the spin-orbitals of a given basis set, providing the matrix extension of those descriptors. The analysis of the eigenvalues and eigenvectors of the Fukui and dual-descriptor matrices yields information on the role played by the molecular orbitals in charge-transfer and spin-polarization processes. This matrix formulation enables determining similarity indices which allows one to evaluate quantitatively the quality of the simple frontier molecular orbital model in conceptual density functional theory. Selected closed- and open-shell systems in different spin symmetries have been studied with this matrix formalism at several levels of electronic correlation. The results confirm the suitability of this approach.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. 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 la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Chamorro, Marcelo Eduardo. Universidad Andrés Bello; Chile
Materia
Fukui
Spin Polarized
Reactivity
Dual
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:11336/2482
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/2482
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theoryAlcoba, Diego RicardoLain, LuisTorre, AliciaOña, Ofelia BeatrizChamorro, Marcelo EduardoFukuiSpin PolarizedReactivityDualhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work deals with the Fukui and dual reactivity descriptors within the framework of the spinpolarized density functional theory. The first and second derivatives of the electron density and the spin density with respect to the total number of electrons N = Na + Nb and with respect to the spin number NS = Na - Nb have been formulated by means of reduced density matrices in the representation of the spin-orbitals of a given basis set, providing the matrix extension of those descriptors. The analysis of the eigenvalues and eigenvectors of the Fukui and dual-descriptor matrices yields information on the role played by the molecular orbitals in charge-transfer and spin-polarization processes. This matrix formulation enables determining similarity indices which allows one to evaluate quantitatively the quality of the simple frontier molecular orbital model in conceptual density functional theory. Selected closed- and open-shell systems in different spin symmetries have been studied with this matrix formalism at several levels of electronic correlation. The results confirm the suitability of this approach.Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. 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 la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Chamorro, Marcelo Eduardo. Universidad Andrés Bello; ChileRoyal Society of Chemistry2013-04-19info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2482Alcoba, Diego Ricardo; Lain, Luis; Torre, Alicia; Oña, Ofelia Beatriz; Chamorro, Marcelo Eduardo; Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 15; 24; 19-4-2013; 9594-96041463-9076enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp50736j#!divAbstractinfo:eu-repo/semantics/altIdentifier/doi/DOI:10.1039/C3CP50736Jinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:02:25Zoai:ri.conicet.gov.ar:11336/2482instacron: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:34982025-09-29 10:02:25.831CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
title Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
spellingShingle Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
Alcoba, Diego Ricardo
Fukui
Spin Polarized
Reactivity
Dual
title_short Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
title_full Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
title_fullStr Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
title_full_unstemmed Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
title_sort Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Lain, Luis
Torre, Alicia
Oña, Ofelia Beatriz
Chamorro, Marcelo Eduardo
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Lain, Luis
Torre, Alicia
Oña, Ofelia Beatriz
Chamorro, Marcelo Eduardo
author_role author
author2 Lain, Luis
Torre, Alicia
Oña, Ofelia Beatriz
Chamorro, Marcelo Eduardo
author2_role author
author
author
author
dc.subject.none.fl_str_mv Fukui
Spin Polarized
Reactivity
Dual
topic Fukui
Spin Polarized
Reactivity
Dual
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 work deals with the Fukui and dual reactivity descriptors within the framework of the spinpolarized density functional theory. The first and second derivatives of the electron density and the spin density with respect to the total number of electrons N = Na + Nb and with respect to the spin number NS = Na - Nb have been formulated by means of reduced density matrices in the representation of the spin-orbitals of a given basis set, providing the matrix extension of those descriptors. The analysis of the eigenvalues and eigenvectors of the Fukui and dual-descriptor matrices yields information on the role played by the molecular orbitals in charge-transfer and spin-polarization processes. This matrix formulation enables determining similarity indices which allows one to evaluate quantitatively the quality of the simple frontier molecular orbital model in conceptual density functional theory. Selected closed- and open-shell systems in different spin symmetries have been studied with this matrix formalism at several levels of electronic correlation. The results confirm the suitability of this approach.
Fil: Alcoba, Diego Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. 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 la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Chamorro, Marcelo Eduardo. Universidad Andrés Bello; Chile
description This work deals with the Fukui and dual reactivity descriptors within the framework of the spinpolarized density functional theory. The first and second derivatives of the electron density and the spin density with respect to the total number of electrons N = Na + Nb and with respect to the spin number NS = Na - Nb have been formulated by means of reduced density matrices in the representation of the spin-orbitals of a given basis set, providing the matrix extension of those descriptors. The analysis of the eigenvalues and eigenvectors of the Fukui and dual-descriptor matrices yields information on the role played by the molecular orbitals in charge-transfer and spin-polarization processes. This matrix formulation enables determining similarity indices which allows one to evaluate quantitatively the quality of the simple frontier molecular orbital model in conceptual density functional theory. Selected closed- and open-shell systems in different spin symmetries have been studied with this matrix formalism at several levels of electronic correlation. The results confirm the suitability of this approach.
publishDate 2013
dc.date.none.fl_str_mv 2013-04-19
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/11336/2482
Alcoba, Diego Ricardo; Lain, Luis; Torre, Alicia; Oña, Ofelia Beatriz; Chamorro, Marcelo Eduardo; Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 15; 24; 19-4-2013; 9594-9604
1463-9076
url http://hdl.handle.net/11336/2482
identifier_str_mv Alcoba, Diego Ricardo; Lain, Luis; Torre, Alicia; Oña, Ofelia Beatriz; Chamorro, Marcelo Eduardo; Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 15; 24; 19-4-2013; 9594-9604
1463-9076
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp50736j#!divAbstract
info:eu-repo/semantics/altIdentifier/doi/DOI:10.1039/C3CP50736J
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 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 13.070432

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