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Abstract:

We have calculated the relativistic corrections to the diamagnetic term of the nuclear magnetic shielding constants for a series of molecules containing heavy atoms. An analysis of the contributions from localized orbitals is performed. We establish quantitatively the relative importance of inner core and valence shell molecular orbitals in each correcting term. Contributions from the latter are much less important than those from the former. The calculated values of the correction σ L-PSO, first derived within the linear response elimination of small component formalism, show a power-law dependence on the nuclear charge ∼Z 3.5, in contrast with the ∼Z 3.1 behavior of the mass-velocity external-field correction to the paramagnetic term previously reported.

Registro:

Documento: Artículo
Título:Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
Autor:Gómez, S.S.; Melo, J.I.; Romero, R.H.; Aucar, G.A.; De Azúa, M.R.
Filiación:Physics Department, FCENA, Northeastern University, Avda. Libertad 5500, W 3404 AAS Corrientes, Argentina
Physics Department, Buenos Aires University, Ciudad Universitaria, Pabellón I, 1428 Ciudad de Buenos Aires, Argentina
Palabras clave:Heavy atoms; Localized orbitals; Nuclear magnetic shielding; Power-law dependence; Diamagnetism; Paramagnetism; Magnetic shielding
Año:2005
Volumen:122
Número:6
DOI: http://dx.doi.org/10.1063/1.1845391
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v122_n6_p_Gomez

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Citas:

---------- APA ----------
Gómez, S.S., Melo, J.I., Romero, R.H., Aucar, G.A. & De Azúa, M.R. (2005) . Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals. Journal of Chemical Physics, 122(6).
http://dx.doi.org/10.1063/1.1845391
---------- CHICAGO ----------
Gómez, S.S., Melo, J.I., Romero, R.H., Aucar, G.A., De Azúa, M.R. "Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals" . Journal of Chemical Physics 122, no. 6 (2005).
http://dx.doi.org/10.1063/1.1845391
---------- MLA ----------
Gómez, S.S., Melo, J.I., Romero, R.H., Aucar, G.A., De Azúa, M.R. "Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals" . Journal of Chemical Physics, vol. 122, no. 6, 2005.
http://dx.doi.org/10.1063/1.1845391
---------- VANCOUVER ----------
Gómez, S.S., Melo, J.I., Romero, R.H., Aucar, G.A., De Azúa, M.R. Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals. J Chem Phys. 2005;122(6).
http://dx.doi.org/10.1063/1.1845391