Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties

PABLO G. ROURA; JUAN I. MELO; MARTÍN C. RUIZ DE AZÚA; CLAUDIA G. GIRIBET

JOURNAL OF CHEMICAL PHYSICS

American Institute of Physics

Año: 2006 vol. 125 p. 64107 - 64117

0021-9606

The linear response within the elimination of the small component (LR-ESC) formalism is aimed at obtaining the leading order relativistic corrections to magnetic molecular properties in the context of the ESC 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 RPA 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 are considered.