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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/2482
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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 Técnicas2025-09-03T09:57:06Zoai: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:34982025-09-03 09:57:06.417CONICET 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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1842269439947440128 |
score |
13.13397 |