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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/2436
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CONICET Digital (CONICET) |
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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 Técnicas2025-09-29T10:10:32Zoai: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:34982025-09-29 10:10:33.128CONICET 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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13.070432 |