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

Authors :
Roura, P. G.
Melo, J. I.
de AzĂșa, M. C. Ruiz
Giribet, C. G.
Source :
Journal of Chemical Physics; 8/14/2006, Vol. 125 Issue 6, p064107, 10p
Publication Year :
2006

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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
125
Issue :
6
Database :
Complementary Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
22567426
Full Text :
https://doi.org/10.1063/1.2244572