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Abstract:

The linear response within the elimination of the small component formalism is aimed at obtaining the leading order relativistic corrections to magnetic molecular properties in the context of the elimination of the small component approximation. In the present work we extend the method in order to include two-body effects in the form of a mean field one-body operator. To this end we consider the four-component Dirac-Hartree-Fock operator as the starting point in the evaluation of the second order relativistic expression of magnetic properties. The approach thus obtained is the fully consistent leading order approximation of the random phase approximation four-component formalism. The mean field effect on the relativistic corrections to both the diamagnetic and paramagnetic terms of magnetic properties taking into account both the Coulomb and Breit two-body interactions is considered. © 2006 American Institute of Physics.

Registro:

Documento: Artículo
Título:Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
Autor:Roura, P.G.; Melo, J.I.; De Ruiz Azúa, M.C.; Giribet, C.G.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires, Argentina
Collusión Nacional de Energía Atómica, Av. Gral Paz 1499, 1650 San Martín, Buenos Aires, Argentina
Palabras clave:Approximation theory; Diamagnetic materials; Magnetic properties; Mathematical operators; Paramagnetism; Dirac Hartree Fock operator; Mean field linear response; Relativistic corrections; Two body interactions; Molecular dynamics
Año:2006
Volumen:125
Número:6
DOI: http://dx.doi.org/10.1063/1.2244572
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_v125_n6_p_Roura.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v125_n6_p_Roura

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Citas:

---------- APA ----------
Roura, P.G., Melo, J.I., De Ruiz Azúa, M.C. & Giribet, C.G. (2006) . Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties. Journal of Chemical Physics, 125(6).
http://dx.doi.org/10.1063/1.2244572
---------- CHICAGO ----------
Roura, P.G., Melo, J.I., De Ruiz Azúa, M.C., Giribet, C.G. "Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties" . Journal of Chemical Physics 125, no. 6 (2006).
http://dx.doi.org/10.1063/1.2244572
---------- MLA ----------
Roura, P.G., Melo, J.I., De Ruiz Azúa, M.C., Giribet, C.G. "Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties" . Journal of Chemical Physics, vol. 125, no. 6, 2006.
http://dx.doi.org/10.1063/1.2244572
---------- VANCOUVER ----------
Roura, P.G., Melo, J.I., De Ruiz Azúa, M.C., Giribet, C.G. Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties. J Chem Phys. 2006;125(6).
http://dx.doi.org/10.1063/1.2244572