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Abstract:

In the relativistic theory of magnetic molecular properties which involve the magnetic field of a magnetic nucleus, difficulties associated with the divergence of four-component Dirac spinors in the vicinity of the nucleus need be considered with care. Within the point dipole model of the nucleus, singular operators may be involved. This is the case, for instance, of the relativistic calculation of the nuclear magnetic shielding tensor and indirect spin-spin coupling tensor in the context of Kutzelnigg's minimal coupling approach. We show that matrix elements of the magnetic interaction yield divergent values for every single Fermi contact, spin dipolar, paramagnetic spin orbit, and Kutzelnigg's anisotropic Dirac's δ operator. However, when all terms are added together the divergent results cancel each other and a finite convergent result is obtained. It is concluded that Kutzelnigg's minimal coupling approach can be safely applied in the case of a point dipole model of the nucleus, and numerical results should be equivalent to those of the direct linear response approach for the operator V=eαA. The importance of the inclusion of the anisotropic Dirac's δ operator is emphasized. © 2007 The American Physical Society.

Registro:

Documento: Artículo
Título:Analysis of singular operators in the relativistic calculation of magnetic molecular properties
Autor:Zaccari, D.; Ruiz De Azúa, M.C.; Giribet, C.G.
Filiación:Departamento de Física, Facultad de Ciencias Exactas Físicoquímicas y Naturales, Universidad Nacional de Río Cuarto, Ruta 36, Km 601, (5800) Río Cuarto, Cordoba, Argentina
Departamento de Física and CONICET, Facultad de Ciencias Exactas y Naturales, Cdad. Universitaria, Pab. I, (1428) Buenos Aires, Argentina
Palabras clave:Anisotropy; Magnetic fields; Magnetic shielding; Matrix algebra; Numerical analysis; Paramagnetic resonance; Tensors; Dirac spinors; Fermi contact; Magnetic nucleus; Relativistic theory; Singular operators; Spin-spin coupling; Relativity
Año:2007
Volumen:76
Número:2
DOI: http://dx.doi.org/10.1103/PhysRevA.76.022105
Título revista:Physical Review A - Atomic, Molecular, and Optical Physics
Título revista abreviado:Phys Rev A
ISSN:10502947
CODEN:PLRAA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v76_n2_p_Zaccari

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Citas:

---------- APA ----------
Zaccari, D., Ruiz De Azúa, M.C. & Giribet, C.G. (2007) . Analysis of singular operators in the relativistic calculation of magnetic molecular properties. Physical Review A - Atomic, Molecular, and Optical Physics, 76(2).
http://dx.doi.org/10.1103/PhysRevA.76.022105
---------- CHICAGO ----------
Zaccari, D., Ruiz De Azúa, M.C., Giribet, C.G. "Analysis of singular operators in the relativistic calculation of magnetic molecular properties" . Physical Review A - Atomic, Molecular, and Optical Physics 76, no. 2 (2007).
http://dx.doi.org/10.1103/PhysRevA.76.022105
---------- MLA ----------
Zaccari, D., Ruiz De Azúa, M.C., Giribet, C.G. "Analysis of singular operators in the relativistic calculation of magnetic molecular properties" . Physical Review A - Atomic, Molecular, and Optical Physics, vol. 76, no. 2, 2007.
http://dx.doi.org/10.1103/PhysRevA.76.022105
---------- VANCOUVER ----------
Zaccari, D., Ruiz De Azúa, M.C., Giribet, C.G. Analysis of singular operators in the relativistic calculation of magnetic molecular properties. Phys Rev A. 2007;76(2).
http://dx.doi.org/10.1103/PhysRevA.76.022105