Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor

Autores
Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electronnucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit interaction couples the electrons and nuclei dynamics giving rise to a purely relativistic contribution to the SR tensor. Its leading order in 1/c is of the same value as that of relativistic corrections on the usual second order expression of the SR tensor considered in previous work [I. A. Aucar, S. S. Gómez, J. I. Melo, C. G. Giribet, and M. C. Ruiz de Azúa, J. Chem. Phys. 138, 134107 (2013)], and therefore it is absolutely necessary to establish its relative importance. For the sake of completeness, the corresponding effect originating in the electron-electron Breit interaction is also considered. It is verified that in all cases these Breit interactions yield only very small corrections to the SR tensors of both the X and H nuclei in the present series of compounds. Results of the present work strongly suggest that in order to achieve experimental accuracy in the theoretical study of the SR tensor both electron-nucleus and electron-electron Breit effects can be safely neglected.
Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Gomez, Sergio Santiago. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Giribet, Claudia Gloria. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Ruiz de Azua, Martin Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Materia
Breit Interaction
Spin Rotation Tensor
Hx Compounds
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:11336/2291
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Breit interaction effects in relativistic theory of the nuclear spin-rotation tensorAucar, Ignacio AgustínGomez, Sergio SantiagoGiribet, Claudia GloriaRuiz de Azua, Martin CesarBreit InteractionSpin Rotation TensorHx Compoundshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electronnucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit interaction couples the electrons and nuclei dynamics giving rise to a purely relativistic contribution to the SR tensor. Its leading order in 1/c is of the same value as that of relativistic corrections on the usual second order expression of the SR tensor considered in previous work [I. A. Aucar, S. S. Gómez, J. I. Melo, C. G. Giribet, and M. C. Ruiz de Azúa, J. Chem. Phys. 138, 134107 (2013)], and therefore it is absolutely necessary to establish its relative importance. For the sake of completeness, the corresponding effect originating in the electron-electron Breit interaction is also considered. It is verified that in all cases these Breit interactions yield only very small corrections to the SR tensors of both the X and H nuclei in the present series of compounds. Results of the present work strongly suggest that in order to achieve experimental accuracy in the theoretical study of the SR tensor both electron-nucleus and electron-electron Breit effects can be safely neglected.Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado e Innovación Tecnológica; ArgentinaFil: Gomez, Sergio Santiago. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado e Innovación Tecnológica; ArgentinaFil: Giribet, Claudia Gloria. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Ruiz de Azua, Martin Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaAmerican Institute of Physics2013-09-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2291Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar; Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor; American Institute of Physics; Journal of Chemical Physics; 139; 9; 4-9-2013; 94112-941120021-9606enginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4819958info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/139/9/10.1063/1.4819958info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:08:33Zoai:ri.conicet.gov.ar:11336/2291instacron: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:34982025-09-29 10:08:33.773CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
title Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
spellingShingle Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
Aucar, Ignacio Agustín
Breit Interaction
Spin Rotation Tensor
Hx Compounds
title_short Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
title_full Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
title_fullStr Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
title_full_unstemmed Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
title_sort Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor
dc.creator.none.fl_str_mv Aucar, Ignacio Agustín
Gomez, Sergio Santiago
Giribet, Claudia Gloria
Ruiz de Azua, Martin Cesar
author Aucar, Ignacio Agustín
author_facet Aucar, Ignacio Agustín
Gomez, Sergio Santiago
Giribet, Claudia Gloria
Ruiz de Azua, Martin Cesar
author_role author
author2 Gomez, Sergio Santiago
Giribet, Claudia Gloria
Ruiz de Azua, Martin Cesar
author2_role author
author
author
dc.subject.none.fl_str_mv Breit Interaction
Spin Rotation Tensor
Hx Compounds
topic Breit Interaction
Spin Rotation Tensor
Hx Compounds
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electronnucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit interaction couples the electrons and nuclei dynamics giving rise to a purely relativistic contribution to the SR tensor. Its leading order in 1/c is of the same value as that of relativistic corrections on the usual second order expression of the SR tensor considered in previous work [I. A. Aucar, S. S. Gómez, J. I. Melo, C. G. Giribet, and M. C. Ruiz de Azúa, J. Chem. Phys. 138, 134107 (2013)], and therefore it is absolutely necessary to establish its relative importance. For the sake of completeness, the corresponding effect originating in the electron-electron Breit interaction is also considered. It is verified that in all cases these Breit interactions yield only very small corrections to the SR tensors of both the X and H nuclei in the present series of compounds. Results of the present work strongly suggest that in order to achieve experimental accuracy in the theoretical study of the SR tensor both electron-nucleus and electron-electron Breit effects can be safely neglected.
Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Gomez, Sergio Santiago. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Giribet, Claudia Gloria. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Ruiz de Azua, Martin Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
description In this work, relativistic effects on the nuclear spin-rotation (SR) tensor originated in the electronnucleus and electron-electron Breit interactions are analysed. To this end, four-component numerical calculations were carried out in model systems HX (X=H,F,Cl,Br,I). The electron-nucleus Breit interaction couples the electrons and nuclei dynamics giving rise to a purely relativistic contribution to the SR tensor. Its leading order in 1/c is of the same value as that of relativistic corrections on the usual second order expression of the SR tensor considered in previous work [I. A. Aucar, S. S. Gómez, J. I. Melo, C. G. Giribet, and M. C. Ruiz de Azúa, J. Chem. Phys. 138, 134107 (2013)], and therefore it is absolutely necessary to establish its relative importance. For the sake of completeness, the corresponding effect originating in the electron-electron Breit interaction is also considered. It is verified that in all cases these Breit interactions yield only very small corrections to the SR tensors of both the X and H nuclei in the present series of compounds. Results of the present work strongly suggest that in order to achieve experimental accuracy in the theoretical study of the SR tensor both electron-nucleus and electron-electron Breit effects can be safely neglected.
publishDate 2013
dc.date.none.fl_str_mv 2013-09-04
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/11336/2291
Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar; Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor; American Institute of Physics; Journal of Chemical Physics; 139; 9; 4-9-2013; 94112-94112
0021-9606
url http://hdl.handle.net/11336/2291
identifier_str_mv Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar; Breit interaction effects in relativistic theory of the nuclear spin-rotation tensor; American Institute of Physics; Journal of Chemical Physics; 139; 9; 4-9-2013; 94112-94112
0021-9606
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4819958
info:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/139/9/10.1063/1.4819958
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
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 13.070432

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