NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach
The influence of the spin-Zeeman (SZ) operator in the evaluation of the spin-orbit effect on the nuclear magnetic shielding tensor in the context of the linear response within the elimination of the small component approach is critically discussed. It is shown that such term yields no contribution t...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v134_n3_p_RuizDeAza |
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todo:paper_00219606_v134_n3_p_RuizDeAza2023-10-03T14:24:21Z NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach Ruiz De Aza, M.C. Giribet, C.G. Melo, J.I. Hartree-Fock approach Linear molecules Linear response Nuclear magnetic shieldings Numerical example Shielding tensors Small components Spin-orbit effects Tensor components Zeeman contribution Magnetic anisotropy Molecules Nuclear magnetic resonance Tensors Magnetic shielding bromine fluoride hydrogen iodine xenon anisotropy article chemistry magnetism nuclear magnetic resonance spectroscopy quantum theory Anisotropy Bromine Fluorides Hydrogen Iodine Magnetic Resonance Spectroscopy Magnetics Quantum Theory Xenon The influence of the spin-Zeeman (SZ) operator in the evaluation of the spin-orbit effect on the nuclear magnetic shielding tensor in the context of the linear response within the elimination of the small component approach is critically discussed. It is shown that such term yields no contribution to the isotropic nuclear magnetic shielding constant, but it may be of great importance in the determination of individual tensor components, and particularly of the tensor anisotropy. In particular, an interesting relation between the SZ and orbital Zeeman contributions to the spin-orbit effect for the case of linear molecules is shown to hold. Numerical examples for the BrH, IH, and XeF 2 molecules are presented which show that, provided the SZ term is taken into account, results of the individual shielding tensor components and the tensor anisotropy are in good agreement with those obtained by other theoretical methods, and particularly by the Dirac-Hartree-Fock approach. © 2011 American Institute of Physics. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v134_n3_p_RuizDeAza |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Hartree-Fock approach Linear molecules Linear response Nuclear magnetic shieldings Numerical example Shielding tensors Small components Spin-orbit effects Tensor components Zeeman contribution Magnetic anisotropy Molecules Nuclear magnetic resonance Tensors Magnetic shielding bromine fluoride hydrogen iodine xenon anisotropy article chemistry magnetism nuclear magnetic resonance spectroscopy quantum theory Anisotropy Bromine Fluorides Hydrogen Iodine Magnetic Resonance Spectroscopy Magnetics Quantum Theory Xenon |
| spellingShingle |
Hartree-Fock approach Linear molecules Linear response Nuclear magnetic shieldings Numerical example Shielding tensors Small components Spin-orbit effects Tensor components Zeeman contribution Magnetic anisotropy Molecules Nuclear magnetic resonance Tensors Magnetic shielding bromine fluoride hydrogen iodine xenon anisotropy article chemistry magnetism nuclear magnetic resonance spectroscopy quantum theory Anisotropy Bromine Fluorides Hydrogen Iodine Magnetic Resonance Spectroscopy Magnetics Quantum Theory Xenon Ruiz De Aza, M.C. Giribet, C.G. Melo, J.I. NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach |
| topic_facet |
Hartree-Fock approach Linear molecules Linear response Nuclear magnetic shieldings Numerical example Shielding tensors Small components Spin-orbit effects Tensor components Zeeman contribution Magnetic anisotropy Molecules Nuclear magnetic resonance Tensors Magnetic shielding bromine fluoride hydrogen iodine xenon anisotropy article chemistry magnetism nuclear magnetic resonance spectroscopy quantum theory Anisotropy Bromine Fluorides Hydrogen Iodine Magnetic Resonance Spectroscopy Magnetics Quantum Theory Xenon |
| description |
The influence of the spin-Zeeman (SZ) operator in the evaluation of the spin-orbit effect on the nuclear magnetic shielding tensor in the context of the linear response within the elimination of the small component approach is critically discussed. It is shown that such term yields no contribution to the isotropic nuclear magnetic shielding constant, but it may be of great importance in the determination of individual tensor components, and particularly of the tensor anisotropy. In particular, an interesting relation between the SZ and orbital Zeeman contributions to the spin-orbit effect for the case of linear molecules is shown to hold. Numerical examples for the BrH, IH, and XeF 2 molecules are presented which show that, provided the SZ term is taken into account, results of the individual shielding tensor components and the tensor anisotropy are in good agreement with those obtained by other theoretical methods, and particularly by the Dirac-Hartree-Fock approach. © 2011 American Institute of Physics. |
| format |
JOUR |
| author |
Ruiz De Aza, M.C. Giribet, C.G. Melo, J.I. |
| author_facet |
Ruiz De Aza, M.C. Giribet, C.G. Melo, J.I. |
| author_sort |
Ruiz De Aza, M.C. |
| title |
NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach |
| title_short |
NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach |
| title_full |
NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach |
| title_fullStr |
NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach |
| title_full_unstemmed |
NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach |
| title_sort |
nmr nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v134_n3_p_RuizDeAza |
| work_keys_str_mv |
AT ruizdeazamc nmrnuclearmagneticshieldinganisotropyoflinearmoleculeswithinthelinearresponsewithintheeliminationofthesmallcomponentapproach AT giribetcg nmrnuclearmagneticshieldinganisotropyoflinearmoleculeswithinthelinearresponsewithintheeliminationofthesmallcomponentapproach AT meloji nmrnuclearmagneticshieldinganisotropyoflinearmoleculeswithinthelinearresponsewithintheeliminationofthesmallcomponentapproach |
| _version_ |
1807318380750831616 |