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

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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 ar...

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Autores principales: Aucar, I.A., Gómez, S.S., Melo, J.I., Giribet, C.C., Ruiz De Azúa, M.C.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 2013
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v138_n13_p_Aucar
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paperaa:paper_00219606_v138_n13_p_Aucar2023-06-12T16:43:26Z 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 J Chem Phys 2013;138(13) Aucar, I.A. Gómez, S.S. Melo, J.I. Giribet, C.C. Ruiz De Azúa, M.C. 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 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. 2013 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v138_n13_p_Aucar
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language Inglés
orig_language_str_mv eng
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
spellingShingle 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
Aucar, I.A.
Gómez, S.S.
Melo, J.I.
Giribet, C.C.
Ruiz De Azúa, M.C.
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
topic_facet 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
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.
format Artículo
Artículo
publishedVersion
author Aucar, I.A.
Gómez, S.S.
Melo, J.I.
Giribet, C.C.
Ruiz De Azúa, M.C.
author_facet Aucar, I.A.
Gómez, S.S.
Melo, J.I.
Giribet, C.C.
Ruiz De Azúa, M.C.
author_sort Aucar, I.A.
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
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
publishDate 2013
url http://hdl.handle.net/20.500.12110/paper_00219606_v138_n13_p_Aucar
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