Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach

Autores
Alcoba, Diego Ricardo; Tiznado, William; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail. © 2012 Elsevier B.V. All rights reserved.
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina
Fil: Tiznado, William. Universidad Andrés Bello; Chile
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: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Materia
Fukui Matrix
Dual-Descriptor Function
Open-Shell Systems
Electron Correlation
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:11336/55640
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approachAlcoba, Diego RicardoTiznado, WilliamOña, Ofelia BeatrizTorre, AliciaLain, LuisFukui MatrixDual-Descriptor FunctionOpen-Shell SystemsElectron Correlationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail. © 2012 Elsevier B.V. All rights reserved.Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; ArgentinaFil: Tiznado, William. Universidad Andrés Bello; ChileFil: 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: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaFil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaElsevier Science2012-03info: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/11336/55640Alcoba, Diego Ricardo; Tiznado, William; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach; Elsevier Science; Chemical Physics Letters; 533; 3-2012; 114-1170009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2012.03.009info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:36:29Zoai:ri.conicet.gov.ar:11336/55640instacron: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 10:36:29.812CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
title Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
spellingShingle Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
Alcoba, Diego Ricardo
Fukui Matrix
Dual-Descriptor Function
Open-Shell Systems
Electron Correlation
title_short Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
title_full Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
title_fullStr Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
title_full_unstemmed Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
title_sort Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Tiznado, William
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Tiznado, William
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author_role author
author2 Tiznado, William
Oña, Ofelia Beatriz
Torre, Alicia
Lain, Luis
author2_role author
author
author
author
dc.subject.none.fl_str_mv Fukui Matrix
Dual-Descriptor Function
Open-Shell Systems
Electron Correlation
topic Fukui Matrix
Dual-Descriptor Function
Open-Shell Systems
Electron Correlation
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 deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail. © 2012 Elsevier B.V. All rights reserved.
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina
Fil: Tiznado, William. Universidad Andrés Bello; Chile
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: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
description This Letter deals with matrix extensions of the Fukui and dual-descriptor functions which are represented in a basis set by means of a spin-free treatment. A study of the eigenvalues of these matrices and of the values of the coefficients which express their eigenvectors provides important information concerning molecular reactivity. Numerical determinations performed in selected closed- and open-shell systems at Hartree-Fock and configuration interaction levels of theory show the usefulness of this procedure. A comparison between these results and those arising from other approaches is analyzed in detail. © 2012 Elsevier B.V. All rights reserved.
publishDate 2012
dc.date.none.fl_str_mv 2012-03
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/11336/55640
Alcoba, Diego Ricardo; Tiznado, William; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach; Elsevier Science; Chemical Physics Letters; 533; 3-2012; 114-117
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/55640
identifier_str_mv Alcoba, Diego Ricardo; Tiznado, William; Oña, Ofelia Beatriz; Torre, Alicia; Lain, Luis; Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach; Elsevier Science; Chemical Physics Letters; 533; 3-2012; 114-117
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/doi/10.1016/j.cplett.2012.03.009
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 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
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score 13.070432

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