A decomposition of the number of effectively unpaired electrons and its physical meaning

Autores
Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one accounts for the partial split of electron pairs that appears when multideterminantal correlated wave functions are used. © 2009 Elsevier B.V. All rights reserved.
Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina. 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
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires; Argentina. 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
Materia
Effectively Unpaired Density Matrix
Cumulants
Spin Density
Electron Pairs
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:11336/61369
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/61369
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A decomposition of the number of effectively unpaired electrons and its physical meaningLain, LuisTorre, AliciaAlcoba, Diego RicardoBochicchio, Roberto CarlosEffectively Unpaired Density MatrixCumulantsSpin DensityElectron Pairshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one accounts for the partial split of electron pairs that appears when multideterminantal correlated wave functions are used. © 2009 Elsevier B.V. All rights reserved.Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaFil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaFil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina. 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; ArgentinaFil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires; Argentina. 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; ArgentinaElsevier Science2009-06info: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/11336/61369Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; A decomposition of the number of effectively unpaired electrons and its physical meaning; Elsevier Science; Chemical Physics Letters; 476; 1-3; 6-2009; 101-1030009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2009.05.071info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:21:42Zoai:ri.conicet.gov.ar:11336/61369instacron: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:34982025-09-10 13:21:43.072CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A decomposition of the number of effectively unpaired electrons and its physical meaning
title A decomposition of the number of effectively unpaired electrons and its physical meaning
spellingShingle A decomposition of the number of effectively unpaired electrons and its physical meaning
Lain, Luis
Effectively Unpaired Density Matrix
Cumulants
Spin Density
Electron Pairs
title_short A decomposition of the number of effectively unpaired electrons and its physical meaning
title_full A decomposition of the number of effectively unpaired electrons and its physical meaning
title_fullStr A decomposition of the number of effectively unpaired electrons and its physical meaning
title_full_unstemmed A decomposition of the number of effectively unpaired electrons and its physical meaning
title_sort A decomposition of the number of effectively unpaired electrons and its physical meaning
dc.creator.none.fl_str_mv Lain, Luis
Torre, Alicia
Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
author Lain, Luis
author_facet Lain, Luis
Torre, Alicia
Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
author_role author
author2 Torre, Alicia
Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
author2_role author
author
author
dc.subject.none.fl_str_mv Effectively Unpaired Density Matrix
Cumulants
Spin Density
Electron Pairs
topic Effectively Unpaired Density Matrix
Cumulants
Spin Density
Electron Pairs
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one accounts for the partial split of electron pairs that appears when multideterminantal correlated wave functions are used. © 2009 Elsevier B.V. All rights reserved.
Fil: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires; Argentina. 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
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires; Argentina. 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
description We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one accounts for the partial split of electron pairs that appears when multideterminantal correlated wave functions are used. © 2009 Elsevier B.V. All rights reserved.
publishDate 2009
dc.date.none.fl_str_mv 2009-06
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/11336/61369
Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; A decomposition of the number of effectively unpaired electrons and its physical meaning; Elsevier Science; Chemical Physics Letters; 476; 1-3; 6-2009; 101-103
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/61369
identifier_str_mv Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; A decomposition of the number of effectively unpaired electrons and its physical meaning; Elsevier Science; Chemical Physics Letters; 476; 1-3; 6-2009; 101-103
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.2009.05.071
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 12.48226

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