Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors

• Autores: Zaccari, D.; Melo, J.I.; Ruiz De Azúa, M.C.; Giribet, C.G.
• Año de publicación: 2009
• Idioma: inglés
• Tipo de recurso: artículo
• Fuente: J Chem Phys 2009;130(8)
• Materia: 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
• Institución: Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales

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.
Fil:Zaccari, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ruiz De Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.