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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/59092
Ver los metadatos del registro completo
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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 Técnicas2025-10-15T14:47:18Zoai: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:34982025-10-15 14:47:19.282CONICET 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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1846082989012811776 |
score |
12.891075 |