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

• Autores: Zaccari, D.G.; De Azúa, M.C.R.; Melo, J.I.; Giribet, C.G.
• Año de publicación: 2006
• Idioma: inglés
• Tipo de recurso: artículo
• Fuente: J Chem Phys 2006;124(5)
• Materia: Elimination of the small component (ESC); Linear response (LR); Molecular magnetic properties; Relativistic effect; Magnetic properties; Magnetic shielding; Mathematical operators; Nuclear magnetic resonance; Tensors; Molecular dynamics
• Institución: Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales

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 C H3 X (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. © 2006 American Institute of Physics.
Fil:Zaccari, D.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.