Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin

Autores
Torre, Alicia; Alcoba, Diego Ricardo; Lain, Luis; Bochicchio, Roberto Carlos
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expectation value 〈S2〉 of an N-electron system. The procedure enables expression of both one- and two-center contributions only in terms of one-electron matrix elements, the elements of the spin-density matrix. We report numerical determinations of local spins in the Hilbert space of atomic orbitais in selected molecules and radicals in triplet and doublet states. © 2010 American Chemical Society.
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: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Bochicchio, Roberto Carlos. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Materia
Local Spin
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:11336/59092
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of SpinTorre, AliciaAlcoba, Diego RicardoLain, LuisBochicchio, Roberto CarlosLocal SpinSpin DensityCumulantshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expectation value 〈S2〉 of an N-electron system. The procedure enables expression of both one- and two-center contributions only in terms of one-electron matrix elements, the elements of the spin-density matrix. We report numerical determinations of local spins in the Hilbert space of atomic orbitais in selected molecules and radicals in triplet and doublet states. © 2010 American Chemical Society.Fil: 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: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaFil: Bochicchio, Roberto Carlos. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaAmerican Chemical Society2010-02info: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/11336/59092Torre, Alicia; Alcoba, Diego Ricardo; Lain, Luis; Bochicchio, Roberto Carlos; Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin; American Chemical Society; Journal of Physical Chemistry A; 114; 6; 2-2010; 2344-23491089-5639CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp9090848info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-26T08:49:56Zoai:ri.conicet.gov.ar:11336/59092instacron: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:34982025-11-26 08:49:56.817CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
title Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
spellingShingle Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
Torre, Alicia
Local Spin
Spin Density
Cumulants
title_short Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
title_full Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
title_fullStr Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
title_full_unstemmed Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
title_sort Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin
dc.creator.none.fl_str_mv Torre, Alicia
Alcoba, Diego Ricardo
Lain, Luis
Bochicchio, Roberto Carlos
author Torre, Alicia
author_facet Torre, Alicia
Alcoba, Diego Ricardo
Lain, Luis
Bochicchio, Roberto Carlos
author_role author
author2 Alcoba, Diego Ricardo
Lain, Luis
Bochicchio, Roberto Carlos
author2_role author
author
author
dc.subject.none.fl_str_mv Local Spin
Spin Density
Cumulants
topic Local Spin
Spin Density
Cumulants
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 paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expectation value 〈S2〉 of an N-electron system. The procedure enables expression of both one- and two-center contributions only in terms of one-electron matrix elements, the elements of the spin-density matrix. We report numerical determinations of local spins in the Hilbert space of atomic orbitais in selected molecules and radicals in triplet and doublet states. © 2010 American Chemical Society.
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: Lain, Luis. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Bochicchio, Roberto Carlos. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
description This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expectation value 〈S2〉 of an N-electron system. The procedure enables expression of both one- and two-center contributions only in terms of one-electron matrix elements, the elements of the spin-density matrix. We report numerical determinations of local spins in the Hilbert space of atomic orbitais in selected molecules and radicals in triplet and doublet states. © 2010 American Chemical Society.
publishDate 2010
dc.date.none.fl_str_mv 2010-02
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/11336/59092
Torre, Alicia; Alcoba, Diego Ricardo; Lain, Luis; Bochicchio, Roberto Carlos; Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin; American Chemical Society; Journal of Physical Chemistry A; 114; 6; 2-2010; 2344-2349
1089-5639
CONICET Digital
CONICET
url http://hdl.handle.net/11336/59092
identifier_str_mv Torre, Alicia; Alcoba, Diego Ricardo; Lain, Luis; Bochicchio, Roberto Carlos; Relationships between cumulant and Spin-Density Matrices: Application to the decomposition of Spin; American Chemical Society; Journal of Physical Chemistry A; 114; 6; 2-2010; 2344-2349
1089-5639
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp9090848
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 13.011256

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