Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties

D G Zaccari; M C Ruiz de Azúa; J I Melo; C G Giribet

doi:10.1063/1.2162541

Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties

J Chem Phys. 2006 Feb 7;124(5):054103. doi: 10.1063/1.2162541.

Authors

D G Zaccari¹, M C Ruiz de Azúa, J I Melo, C G Giribet

Affiliation

¹ Departamento de Química y Física, Facultad de Ciencias Exactas, Fisicoquímicas y Naturales, Universidad Nacional de Río Cuarto, Ruta Nacional 36, Km 601, 5800 Río Cuarto, Córdoba, Argentina.

PMID: 16468847
DOI: 10.1063/1.2162541

Abstract

In the present work a set of formal relations connecting different approaches to calculate relativistic effects on magnetic molecular properties are proven. The linear response (LR) within the elimination of the small component (ESC), Breit Pauli, and minimal-coupling approaches are compared. To this end, the leading order ESC reduction of operators within the minimal-coupling four-component approach is carried out. The equivalence of all three approaches within the ESC approximation is proven. It is numerically verified for the NMR nuclear-magnetic shielding tensor taking HX and CH3X (X=Br,I) as model compounds. Formal relations proving the gauge origin invariance of the full relativistic effect on the NMR nuclear-magnetic shielding tensor within the LR-ESC approach are presented.