Formal relations connecting different approaches to calculate relativistic effects onmolecular magnetic properties

DANIEL, ZACCARI; MARTIN C. RUIZ DE AZUA; JUAN IGNACIO MELO; CLAUDIA G. GIRIBET

JOURNAL OF CHEMICAL PHYSICS

American Institute of Physics

Año: 2006 vol. 124 p. 1 - 46

0021-9606

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 ESC reduction of operators within the minimal coupling 4component approach is carried out. The equivalence of all three approaches within the ESC approximation is proven and numerically verified 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 LRESC approach are presented.