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
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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
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Palabras clave: | Heavy atoms; Localized orbitals; Nuclear magnetic shielding; Power-law dependence; Diamagnetism; Paramagnetism; Magnetic shielding |
Año: | 2005
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Volumen: | 122
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Número: | 6
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DOI: |
http://dx.doi.org/10.1063/1.1845391 |
Título revista: | Journal of Chemical Physics
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Título revista abreviado: | J Chem Phys
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ISSN: | 00219606
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CODEN: | JCPSA
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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