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, I.A.; Gómez, S.S.; Melo, J.I.; Giribet, C.C.; Ruiz De Azúa, M.C.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work, numerical results of the nuclear spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained by Aucar [J. Chem. Phys. 136, 204119 (2012)10.1063/1.4721627] 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 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 approach it is shown that the whole relativistic effect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield differences smaller than 2-3 in all cases. The validity of "Flygares relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed. © 2013 American Institute of Physics.
Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Giribet, C.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2013;138(13)
Materia
Correlation effect
Nuclear magnetic shieldings
Numerical results
Quantitative result
Random phase approximations
Relativistic effects
Relativistic electron
Yield differences
Approximation algorithms
Chlorine compounds
Magnetic shielding
Molecular dynamics
Relativity
Spin dynamics
Stereochemistry
Tensors
Bromine compounds
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00219606_v138_n13_p_Aucar
Acceder
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oai_identifier_str paperaa:paper_00219606_v138_n13_p_Aucar
network_acronym_str BDUBAFCEN
repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
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, I.A.Gómez, S.S.Melo, J.I.Giribet, C.C.Ruiz De Azúa, M.C.Correlation effectNuclear magnetic shieldingsNumerical resultsQuantitative resultRandom phase approximationsRelativistic effectsRelativistic electronYield differencesApproximation algorithmsChlorine compoundsMagnetic shieldingMolecular dynamicsRelativitySpin dynamicsStereochemistryTensorsBromine compoundsIn the present work, numerical results of the nuclear spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained by Aucar [J. Chem. Phys. 136, 204119 (2012)10.1063/1.4721627] 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 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 approach it is shown that the whole relativistic effect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield differences smaller than 2-3 in all cases. The validity of "Flygares relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed. © 2013 American Institute of Physics.Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Giribet, C.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.2013info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v138_n13_p_AucarJ Chem Phys 2013;138(13)reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-09-29T13:43:09Zpaperaa:paper_00219606_v138_n13_p_AucarInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-09-29 13:43:10.877Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
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, I.A.
Correlation effect
Nuclear magnetic shieldings
Numerical results
Quantitative result
Random phase approximations
Relativistic effects
Relativistic electron
Yield differences
Approximation algorithms
Chlorine compounds
Magnetic shielding
Molecular dynamics
Relativity
Spin dynamics
Stereochemistry
Tensors
Bromine compounds
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, I.A.
Gómez, S.S.
Melo, J.I.
Giribet, C.C.
Ruiz De Azúa, M.C.
author Aucar, I.A.
author_facet Aucar, I.A.
Gómez, S.S.
Melo, J.I.
Giribet, C.C.
Ruiz De Azúa, M.C.
author_role author
author2 Gómez, S.S.
Melo, J.I.
Giribet, C.C.
Ruiz De Azúa, M.C.
author2_role author
author
author
author
dc.subject.none.fl_str_mv Correlation effect
Nuclear magnetic shieldings
Numerical results
Quantitative result
Random phase approximations
Relativistic effects
Relativistic electron
Yield differences
Approximation algorithms
Chlorine compounds
Magnetic shielding
Molecular dynamics
Relativity
Spin dynamics
Stereochemistry
Tensors
Bromine compounds
topic Correlation effect
Nuclear magnetic shieldings
Numerical results
Quantitative result
Random phase approximations
Relativistic effects
Relativistic electron
Yield differences
Approximation algorithms
Chlorine compounds
Magnetic shielding
Molecular dynamics
Relativity
Spin dynamics
Stereochemistry
Tensors
Bromine compounds
dc.description.none.fl_txt_mv In the present work, numerical results of the nuclear spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained by Aucar [J. Chem. Phys. 136, 204119 (2012)10.1063/1.4721627] 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 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 approach it is shown that the whole relativistic effect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield differences smaller than 2-3 in all cases. The validity of "Flygares relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed. © 2013 American Institute of Physics.
Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Giribet, C.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description In the present work, numerical results of the nuclear spin-rotation (SR) tensor in the series of compounds HX (X=H,F,Cl,Br,I) within relativistic 4-component expressions obtained by Aucar [J. Chem. Phys. 136, 204119 (2012)10.1063/1.4721627] 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 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 approach it is shown that the whole relativistic effect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield differences smaller than 2-3 in all cases. The validity of "Flygares relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed. © 2013 American Institute of Physics.
publishDate 2013
dc.date.none.fl_str_mv 2013
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/20.500.12110/paper_00219606_v138_n13_p_Aucar
url http://hdl.handle.net/20.500.12110/paper_00219606_v138_n13_p_Aucar
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv J Chem Phys 2013;138(13)
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
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