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Abstract:

An alternative approach for the calculation of the electron-positron (e-p) contribution to magnetic properties based on two-component Breit-Pauli spinors is presented. In it, the elimination of the small component scheme is applied to the inverse propagator matrix of e-p pairs. The effect of the positronic manifold is expressed as an operator acting on Breit-Pauli spinors. The operator form thus obtained sums up the relativistic correction as a geometric series and as a result a totally different behavior in the vicinity of a nucleus is obtained as compared to the one of the linear response approximation. This feature has deep influence in numerical values of the e-p contribution to the nuclear magnetic shielding of heavy atoms. Numerical calculations carried out for Kr, Xe, and I show that with this approach, the e-p contributions to this property are in good agreement with those of four-component methods. © 2009 American Institute of Physics.

Registro:

Documento: Artículo
Título:Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors
Autor:Zaccari, D.; Melo, J.I.; Ruiz De Azúa, M.C.; Giribet, C.G.
Filiación:Departamento de Física, Facultad de Ciencias Exactas, Fisicoquímicas y Naturales, Universidad Nacional de Río Cuarto, Ruta 36, km 601, 5800 Río Cuarto, Córdoba, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Pab. I, 1428 Buenos Aires, Argentina
CONICET, Argentina
Palabras clave:Alternative approaches; Component methods; Geometric approximations; Heavy atoms; Linear response approximations; Nuclear magnetic shielding; Numerical calculations; Numerical values; Propagator matrixes; Relativistic corrections; Small components; Spinors; Two components; Krypton; Magnetic properties; Magnetic shielding; Mathematical operators; Numerical methods; Positrons; Xenon; Electrons
Año:2009
Volumen:130
Número:8
DOI: http://dx.doi.org/10.1063/1.3063639
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v130_n8_p_Zaccari.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v130_n8_p_Zaccari

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Citas:

---------- APA ----------
Zaccari, D., Melo, J.I., Ruiz De Azúa, M.C. & Giribet, C.G. (2009) . Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors. Journal of Chemical Physics, 130(8).
http://dx.doi.org/10.1063/1.3063639
---------- CHICAGO ----------
Zaccari, D., Melo, J.I., Ruiz De Azúa, M.C., Giribet, C.G. "Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors" . Journal of Chemical Physics 130, no. 8 (2009).
http://dx.doi.org/10.1063/1.3063639
---------- MLA ----------
Zaccari, D., Melo, J.I., Ruiz De Azúa, M.C., Giribet, C.G. "Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors" . Journal of Chemical Physics, vol. 130, no. 8, 2009.
http://dx.doi.org/10.1063/1.3063639
---------- VANCOUVER ----------
Zaccari, D., Melo, J.I., Ruiz De Azúa, M.C., Giribet, C.G. Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors. J Chem Phys. 2009;130(8).
http://dx.doi.org/10.1063/1.3063639