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Abstract:

In this work relativistic corrections to the magnetic shielding constant (σM), which arise from scalar field-dependent operators (both linear and bilinear), are calculated and decomposed into contributions from molecular orbitals (MOs). Numerical results for the magnetic shielding constant of the heavy nucleus X in closed shell atomic ions X- and HX compounds (X = F, Cl, Br, I) are presented. The relative importance of inner-shell and valence electrons in the definition of each one of these terms is thus assessed and its relation with their sensitivity to changes in a chemical environment is discussed.

Registro:

Documento: Artículo
Título:Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators
Autor:Ruiz De Azúa, M.C.; Melo, J.I.; Giribet, C.G.
Filiación:Dpto. de Física, Facultad de Cs. Exactas y Naturales, Universidad de Buenos Aires, Cdad. Universitaria, Pab. I, (1428) Buenos Aires, Argentina
Palabras clave:Atomic physics; Electrons; Magnetic shielding; Mathematical operators; Molecular orientation; Nuclear magnetic resonance spectroscopy; Perturbation techniques; Quantum theory; Tensors; Heavy nucleus; Scalar field dependent operators; Valence electrons; Relativity
Año:2003
Volumen:101
Número:20
Página de inicio:3103
Página de fin:3109
DOI: http://dx.doi.org/10.1080/00268970310001617784
Título revista:Molecular Physics
Título revista abreviado:Mol. Phys.
ISSN:00268976
CODEN:MOPHA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v101_n20_p3103_RuizDeAzua

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Citas:

---------- APA ----------
Ruiz De Azúa, M.C., Melo, J.I. & Giribet, C.G. (2003) . Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators. Molecular Physics, 101(20), 3103-3109.
http://dx.doi.org/10.1080/00268970310001617784
---------- CHICAGO ----------
Ruiz De Azúa, M.C., Melo, J.I., Giribet, C.G. "Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators" . Molecular Physics 101, no. 20 (2003) : 3103-3109.
http://dx.doi.org/10.1080/00268970310001617784
---------- MLA ----------
Ruiz De Azúa, M.C., Melo, J.I., Giribet, C.G. "Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators" . Molecular Physics, vol. 101, no. 20, 2003, pp. 3103-3109.
http://dx.doi.org/10.1080/00268970310001617784
---------- VANCOUVER ----------
Ruiz De Azúa, M.C., Melo, J.I., Giribet, C.G. Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators. Mol. Phys. 2003;101(20):3103-3109.
http://dx.doi.org/10.1080/00268970310001617784