Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach

Autores
Alcoba, Diego Ricardo; Torre, Alicia; Lain, Luis; Oña, Ofelia Beatriz; Oliva, Josep M.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work studies the ability of the two-center local spin quantities, provided by the partitioning of the expectation value of the spin-squared operator math formula corresponding to N-electron systems, for determining spin-exchange coupling constants within the Heisenberg spin Hamiltonian model. The spin-exchange parameters, which characterize this Hamiltonian for a determined system, have been evaluated in the HeH2 aggregate and in several math formula clusters (n = 2, 3, 4) with different geometrical arrangements, using internuclear distances larger than the equilibrium ones (beyond the bonding regions). The results found have been analyzed and compared with those arising from other approaches, showing the feasibility of our methodology.
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; 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 País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Oliva, Josep M.. Consejo Superior de Investigaciones Cientificas. Instituto de Quimica Fisica; España
Materia
Heisenberg Spin Hamiltonian
Coupling Constants
Spin Populations
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:11336/32268
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/32268
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approachAlcoba, Diego RicardoTorre, AliciaLain, LuisOña, Ofelia BeatrizOliva, Josep M.Heisenberg Spin HamiltonianCoupling ConstantsSpin Populationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work studies the ability of the two-center local spin quantities, provided by the partitioning of the expectation value of the spin-squared operator math formula corresponding to N-electron systems, for determining spin-exchange coupling constants within the Heisenberg spin Hamiltonian model. The spin-exchange parameters, which characterize this Hamiltonian for a determined system, have been evaluated in the HeH2 aggregate and in several math formula clusters (n = 2, 3, 4) with different geometrical arrangements, using internuclear distances larger than the equilibrium ones (beyond the bonding regions). The results found have been analyzed and compared with those arising from other approaches, showing the feasibility of our methodology.Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; 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 País Vasco; EspañaFil: Lain, Luis. Universidad del País Vasco; EspañaFil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Oliva, Josep M.. Consejo Superior de Investigaciones Cientificas. Instituto de Quimica Fisica; EspañaJohn Wiley & Sons Inc2014-04info: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/11336/32268Oliva, Josep M.; Oña, Ofelia Beatriz; Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 114; 14; 4-2014; 952-9580020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/qua.24698info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.24698/abstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:01:00Zoai:ri.conicet.gov.ar:11336/32268instacron: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:34982025-09-03 10:01:00.443CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
title Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
spellingShingle Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
Alcoba, Diego Ricardo
Heisenberg Spin Hamiltonian
Coupling Constants
Spin Populations
title_short Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
title_full Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
title_fullStr Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
title_full_unstemmed Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
title_sort Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach
dc.creator.none.fl_str_mv Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Oliva, Josep M.
author Alcoba, Diego Ricardo
author_facet Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Oliva, Josep M.
author_role author
author2 Torre, Alicia
Lain, Luis
Oña, Ofelia Beatriz
Oliva, Josep M.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Heisenberg Spin Hamiltonian
Coupling Constants
Spin Populations
topic Heisenberg Spin Hamiltonian
Coupling Constants
Spin Populations
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 studies the ability of the two-center local spin quantities, provided by the partitioning of the expectation value of the spin-squared operator math formula corresponding to N-electron systems, for determining spin-exchange coupling constants within the Heisenberg spin Hamiltonian model. The spin-exchange parameters, which characterize this Hamiltonian for a determined system, have been evaluated in the HeH2 aggregate and in several math formula clusters (n = 2, 3, 4) with different geometrical arrangements, using internuclear distances larger than the equilibrium ones (beyond the bonding regions). The results found have been analyzed and compared with those arising from other approaches, showing the feasibility of our methodology.
Fil: Alcoba, Diego Ricardo. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; 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 País Vasco; España
Fil: Lain, Luis. Universidad del País Vasco; España
Fil: Oña, Ofelia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Oliva, Josep M.. Consejo Superior de Investigaciones Cientificas. Instituto de Quimica Fisica; España
description This work studies the ability of the two-center local spin quantities, provided by the partitioning of the expectation value of the spin-squared operator math formula corresponding to N-electron systems, for determining spin-exchange coupling constants within the Heisenberg spin Hamiltonian model. The spin-exchange parameters, which characterize this Hamiltonian for a determined system, have been evaluated in the HeH2 aggregate and in several math formula clusters (n = 2, 3, 4) with different geometrical arrangements, using internuclear distances larger than the equilibrium ones (beyond the bonding regions). The results found have been analyzed and compared with those arising from other approaches, showing the feasibility of our methodology.
publishDate 2014
dc.date.none.fl_str_mv 2014-04
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/11336/32268
Oliva, Josep M.; Oña, Ofelia Beatriz; Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 114; 14; 4-2014; 952-958
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/32268
identifier_str_mv Oliva, Josep M.; Oña, Ofelia Beatriz; Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Determination of heisenberg exchange coupling constants in clusters with magnetic sites: A local spin approach; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 114; 14; 4-2014; 952-958
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.24698
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.24698/abstract
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 John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
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
_version_ 1842269670190612480
score 13.13397

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