Determination of local spins by means of a spin-free treatment

Autores
Alcoba, Diego Ricardo; Torre, Alicia; Blainq, Luis; Bochicchio, Roberto Carlos
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate spins for the molecular fragments (at equilibrium geometries and at dissociation limits) and can be applied to any spin symmetry. Numerical determinations performed in selected closed- and open-shell systems at correlated level are reported. A comparison between these results and their counterpart ones arising from other alternative approaches is analyzed in detail. © 2011 American Chemical Society.
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: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Blainq, Luis. 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
Local Spin
Reduced Density Matrix
Cumulant
Spin Density
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:11336/56583

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network_name_str CONICET Digital (CONICET)
spelling Determination of local spins by means of a spin-free treatmentAlcoba, Diego RicardoTorre, AliciaBlainq, LuisBochicchio, Roberto CarlosLocal SpinReduced Density MatrixCumulantSpin Densityhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate spins for the molecular fragments (at equilibrium geometries and at dissociation limits) and can be applied to any spin symmetry. Numerical determinations performed in selected closed- and open-shell systems at correlated level are reported. A comparison between these results and their counterpart ones arising from other alternative approaches is analyzed in detail. © 2011 American Chemical Society.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: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; EspañaFil: Blainq, Luis. 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; ArgentinaAmerican Chemical Society2011-10info: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/11336/56583Alcoba, Diego Ricardo; Torre, Alicia; Blainq, Luis; Bochicchio, Roberto Carlos; Determination of local spins by means of a spin-free treatment; American Chemical Society; Journal of Chemical Theory and Computation; 7; 11; 10-2011; 3560-35661549-9618CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/ct200594finfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:14:00Zoai:ri.conicet.gov.ar:11336/56583instacron: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 15:14:00.449CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Determination of local spins by means of a spin-free treatment
title Determination of local spins by means of a spin-free treatment
spellingShingle Determination of local spins by means of a spin-free treatment
Alcoba, Diego Ricardo
Local Spin
Reduced Density Matrix
Cumulant
Spin Density
title_short Determination of local spins by means of a spin-free treatment
title_full Determination of local spins by means of a spin-free treatment
title_fullStr Determination of local spins by means of a spin-free treatment
title_full_unstemmed Determination of local spins by means of a spin-free treatment
title_sort Determination of local spins by means of a spin-free treatment
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Torre, Alicia
Blainq, Luis
Bochicchio, Roberto Carlos
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Torre, Alicia
Blainq, Luis
Bochicchio, Roberto Carlos
author_role author
author2 Torre, Alicia
Blainq, Luis
Bochicchio, Roberto Carlos
author2_role author
author
author
dc.subject.none.fl_str_mv Local Spin
Reduced Density Matrix
Cumulant
Spin Density
topic Local Spin
Reduced Density Matrix
Cumulant
Spin Density
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 work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate spins for the molecular fragments (at equilibrium geometries and at dissociation limits) and can be applied to any spin symmetry. Numerical determinations performed in selected closed- and open-shell systems at correlated level are reported. A comparison between these results and their counterpart ones arising from other alternative approaches is analyzed in detail. © 2011 American Chemical Society.
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: Torre, Alicia. Universidad del Pais Vasco - Euskal Herriko Unibertsitatea, Campus Bizkaia; España
Fil: Blainq, Luis. 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 work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate spins for the molecular fragments (at equilibrium geometries and at dissociation limits) and can be applied to any spin symmetry. Numerical determinations performed in selected closed- and open-shell systems at correlated level are reported. A comparison between these results and their counterpart ones arising from other alternative approaches is analyzed in detail. © 2011 American Chemical Society.
publishDate 2011
dc.date.none.fl_str_mv 2011-10
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/11336/56583
Alcoba, Diego Ricardo; Torre, Alicia; Blainq, Luis; Bochicchio, Roberto Carlos; Determination of local spins by means of a spin-free treatment; American Chemical Society; Journal of Chemical Theory and Computation; 7; 11; 10-2011; 3560-3566
1549-9618
CONICET Digital
CONICET
url http://hdl.handle.net/11336/56583
identifier_str_mv Alcoba, Diego Ricardo; Torre, Alicia; Blainq, Luis; Bochicchio, Roberto Carlos; Determination of local spins by means of a spin-free treatment; American Chemical Society; Journal of Chemical Theory and Computation; 7; 11; 10-2011; 3560-3566
1549-9618
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/ct200594f
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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