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

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 pos...

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Bibliographic Details
Published in:The Journal of chemical physics 2009-02, Vol.130 (8), p.084102-084102
Main Authors: Zaccari, Daniel, Melo, Juan I, Ruiz de Azúa, Martín C, Giribet, Claudia G
Format: Article
Language:English
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3063639