Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds

Autores
Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Melo, Juan Ignacio; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work numerical results of the spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained in Ref.[J. Chem. Phys. 136, 204119 (2012)] are presented. The SR tensors of both the H and X nuclei are discussed. Calculations were carried out within the relativistic Linear Response formalism at the Random Phase Approximation (RPA) with the DIRAC program. For the halogen nucleus X, correlation effects on the non relativistic values are shown to be of similar magnitude and opposite sign to relativistic effects. For the light H nucleus, by means of the linear response within the elimination of the small component (LRESC) approach it is shown that the whole relativistic eect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield dierences smaller than 2 - 3% in all cases. The validity of "Flygare´s relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed.
Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado E Innovación Tecnológica; Argentina; Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Fisica; Argentina;
Fil: Gomez, Sergio Santiago. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Fisica; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado E Innovación Tecnológica; Argentina;
Fil: Melo, Juan Ignacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina;
Fil: Giribet, Claudia Gloria. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina;
Fil: Ruiz de Azua, Martin Cesar. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina;
Materia
RELATIVISTIC QUANTUM CHEMISTRY
SPIN-ROTATION TENSOR
RELATIVISTIC EFFECTS
AB INITIO CALCULATIONS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
Atribución-NoComercial-CompartirIgual 2.5 Argentina (CC 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:11336/2436
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/2436
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compoundsAucar, Ignacio AgustínGomez, Sergio SantiagoMelo, Juan IgnacioGiribet, Claudia GloriaRuiz de Azua, Martin CesarRELATIVISTIC QUANTUM CHEMISTRYSPIN-ROTATION TENSORRELATIVISTIC EFFECTSAB INITIO CALCULATIONShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In the present work numerical results of the spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained in Ref.[J. Chem. Phys. 136, 204119 (2012)] are presented. The SR tensors of both the H and X nuclei are discussed. Calculations were carried out within the relativistic Linear Response formalism at the Random Phase Approximation (RPA) with the DIRAC program. For the halogen nucleus X, correlation effects on the non relativistic values are shown to be of similar magnitude and opposite sign to relativistic effects. For the light H nucleus, by means of the linear response within the elimination of the small component (LRESC) approach it is shown that the whole relativistic eect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield dierences smaller than 2 - 3% in all cases. The validity of "Flygare´s relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed.Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado E Innovación Tecnológica; Argentina; Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Fisica; Argentina;Fil: Gomez, Sergio Santiago. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Fisica; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado E Innovación Tecnológica; Argentina;Fil: Melo, Juan Ignacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina;Fil: Giribet, Claudia Gloria. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina;Fil: Ruiz de Azua, Martin Cesar. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina;American Institute Of Physics2013-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2436Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Melo, Juan Ignacio; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar; Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds; American Institute Of Physics; Journal Of Chemical Physics; 138; 13; 4-2013; 134107-1341070021-9606enginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4796461info:eu-repo/semantics/openAccessAtribución-NoComercial-CompartirIgual 2.5 Argentina (CC BY-NC-SA 2.5 AR)https://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:40:32Zoai:ri.conicet.gov.ar:11336/2436instacron: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:34982025-10-22 11:40:33.119CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
title Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
spellingShingle Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
Aucar, Ignacio Agustín
RELATIVISTIC QUANTUM CHEMISTRY
SPIN-ROTATION TENSOR
RELATIVISTIC EFFECTS
AB INITIO CALCULATIONS
title_short Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
title_full Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
title_fullStr Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
title_full_unstemmed Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
title_sort Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
dc.creator.none.fl_str_mv Aucar, Ignacio Agustín
Gomez, Sergio Santiago
Melo, Juan Ignacio
Giribet, Claudia Gloria
Ruiz de Azua, Martin Cesar
author Aucar, Ignacio Agustín
author_facet Aucar, Ignacio Agustín
Gomez, Sergio Santiago
Melo, Juan Ignacio
Giribet, Claudia Gloria
Ruiz de Azua, Martin Cesar
author_role author
author2 Gomez, Sergio Santiago
Melo, Juan Ignacio
Giribet, Claudia Gloria
Ruiz de Azua, Martin Cesar
author2_role author
author
author
author
dc.subject.none.fl_str_mv RELATIVISTIC QUANTUM CHEMISTRY
SPIN-ROTATION TENSOR
RELATIVISTIC EFFECTS
AB INITIO CALCULATIONS
topic RELATIVISTIC QUANTUM CHEMISTRY
SPIN-ROTATION TENSOR
RELATIVISTIC EFFECTS
AB INITIO CALCULATIONS
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 the present work numerical results of the spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained in Ref.[J. Chem. Phys. 136, 204119 (2012)] are presented. The SR tensors of both the H and X nuclei are discussed. Calculations were carried out within the relativistic Linear Response formalism at the Random Phase Approximation (RPA) with the DIRAC program. For the halogen nucleus X, correlation effects on the non relativistic values are shown to be of similar magnitude and opposite sign to relativistic effects. For the light H nucleus, by means of the linear response within the elimination of the small component (LRESC) approach it is shown that the whole relativistic eect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield dierences smaller than 2 - 3% in all cases. The validity of "Flygare´s relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed.
Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado E Innovación Tecnológica; Argentina; Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Fisica; Argentina;
Fil: Gomez, Sergio Santiago. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Fisica; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Nordeste. Instituto de Modelado E Innovación Tecnológica; Argentina;
Fil: Melo, Juan Ignacio. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina;
Fil: Giribet, Claudia Gloria. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina;
Fil: Ruiz de Azua, Martin Cesar. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina;
description In the present work numerical results of the spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained in Ref.[J. Chem. Phys. 136, 204119 (2012)] are presented. The SR tensors of both the H and X nuclei are discussed. Calculations were carried out within the relativistic Linear Response formalism at the Random Phase Approximation (RPA) with the DIRAC program. For the halogen nucleus X, correlation effects on the non relativistic values are shown to be of similar magnitude and opposite sign to relativistic effects. For the light H nucleus, by means of the linear response within the elimination of the small component (LRESC) approach it is shown that the whole relativistic eect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield dierences smaller than 2 - 3% in all cases. The validity of "Flygare´s relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed.
publishDate 2013
dc.date.none.fl_str_mv 2013-04
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/11336/2436
Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Melo, Juan Ignacio; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar; Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds; American Institute Of Physics; Journal Of Chemical Physics; 138; 13; 4-2013; 134107-134107
0021-9606
url http://hdl.handle.net/11336/2436
identifier_str_mv Aucar, Ignacio Agustín; Gomez, Sergio Santiago; Melo, Juan Ignacio; Giribet, Claudia Gloria; Ruiz de Azua, Martin Cesar; Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds; American Institute Of Physics; Journal Of Chemical Physics; 138; 13; 4-2013; 134107-134107
0021-9606
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4796461
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
Atribución-NoComercial-CompartirIgual 2.5 Argentina (CC BY-NC-SA 2.5 AR)
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv Atribución-NoComercial-CompartirIgual 2.5 Argentina (CC BY-NC-SA 2.5 AR)
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 12.982451

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