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
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...
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2013
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v138_n13_p_Aucar https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v138_n13_p_Aucar_oai |
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I28-R145-paper_00219606_v138_n13_p_Aucar_oai2024-08-16 Aucar, I.A. Gómez, S.S. Melo, J.I. Giribet, C.C. Ruiz De Azúa, M.C. 2013 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v138_n13_p_Aucar info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2013;138(13) 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 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 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v138_n13_p_Aucar_oai |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-145 |
| collection |
Repositorio Digital de la Universidad de Buenos Aires (UBA) |
| 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 https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v138_n13_p_Aucar_oai |
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1809357198117044224 |