Local spin: A treatment beyond single determinant wave functions

Autores
Alcoba, Diego Ricardo; Blainq, Luis; Torre, Alicia; Bochicchio, Roberto Carlos
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local spin results which are physically reasonable for closed and open shell systems. Numerical results of the electronic spin population analyses of selected systems in the Hilbert space of atomic orbitals, arising from both single determinant wave functions and multideterminantal ones are analyzed and compared. © 2009 Elsevier B.V. All rights reserved.
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: Blainq, 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: 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
Spin Partitionings
Reduced Density Matrices
Spin Density
Cumulants
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:11336/73290
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/73290
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Local spin: A treatment beyond single determinant wave functionsAlcoba, Diego RicardoBlainq, LuisTorre, AliciaBochicchio, Roberto CarlosSpin PartitioningsReduced Density MatricesSpin DensityCumulantshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local spin results which are physically reasonable for closed and open shell systems. Numerical results of the electronic spin population analyses of selected systems in the Hilbert space of atomic orbitals, arising from both single determinant wave functions and multideterminantal ones are analyzed and compared. © 2009 Elsevier B.V. All rights reserved.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; ArgentinaFil: Blainq, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaFil: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaFil: 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 Science2009-01info: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/11336/73290Alcoba, Diego Ricardo; Blainq, Luis; Torre, Alicia; Bochicchio, Roberto Carlos; Local spin: A treatment beyond single determinant wave functions; Elsevier Science; Chemical Physics Letters; 470; 1-3; 1-2009; 136-1390009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2009.01.034info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:08:58Zoai:ri.conicet.gov.ar:11336/73290instacron: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 13:08:58.848CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Local spin: A treatment beyond single determinant wave functions
title Local spin: A treatment beyond single determinant wave functions
spellingShingle Local spin: A treatment beyond single determinant wave functions
Alcoba, Diego Ricardo
Spin Partitionings
Reduced Density Matrices
Spin Density
Cumulants
title_short Local spin: A treatment beyond single determinant wave functions
title_full Local spin: A treatment beyond single determinant wave functions
title_fullStr Local spin: A treatment beyond single determinant wave functions
title_full_unstemmed Local spin: A treatment beyond single determinant wave functions
title_sort Local spin: A treatment beyond single determinant wave functions
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Blainq, Luis
Torre, Alicia
Bochicchio, Roberto Carlos
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Blainq, Luis
Torre, Alicia
Bochicchio, Roberto Carlos
author_role author
author2 Blainq, Luis
Torre, Alicia
Bochicchio, Roberto Carlos
author2_role author
author
author
dc.subject.none.fl_str_mv Spin Partitionings
Reduced Density Matrices
Spin Density
Cumulants
topic Spin Partitionings
Reduced Density Matrices
Spin Density
Cumulants
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local spin results which are physically reasonable for closed and open shell systems. Numerical results of the electronic spin population analyses of selected systems in the Hilbert space of atomic orbitals, arising from both single determinant wave functions and multideterminantal ones are analyzed and compared. © 2009 Elsevier B.V. All rights reserved.
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: Blainq, 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: 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 This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local spin results which are physically reasonable for closed and open shell systems. Numerical results of the electronic spin population analyses of selected systems in the Hilbert space of atomic orbitals, arising from both single determinant wave functions and multideterminantal ones are analyzed and compared. © 2009 Elsevier B.V. All rights reserved.
publishDate 2009
dc.date.none.fl_str_mv 2009-01
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/11336/73290
Alcoba, Diego Ricardo; Blainq, Luis; Torre, Alicia; Bochicchio, Roberto Carlos; Local spin: A treatment beyond single determinant wave functions; Elsevier Science; Chemical Physics Letters; 470; 1-3; 1-2009; 136-139
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/73290
identifier_str_mv Alcoba, Diego Ricardo; Blainq, Luis; Torre, Alicia; Bochicchio, Roberto Carlos; Local spin: A treatment beyond single determinant wave functions; Elsevier Science; Chemical Physics Letters; 470; 1-3; 1-2009; 136-139
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.2009.01.034
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 12.993085

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