El tensor de acoplamiento spin-rotación molecular en química cuantica relativista

RUIZ DE AZÚA, MARTÍN CÉSAR; AUCAR, IGNACIO AGUSTÍN; GOMEZ, SERGIO SANTIAGO

Montevideo

Congreso; II Reunión Conjunta SUF-AFA, XII Reunión de la SUF y 96ª Reunión Nacional de la AFA; 2011

AFA-SUF

A theoretical study of the relation between the relativistic formulation of the nuclear magnetic shielding and spin-rotation tensors is presented. To this end a theoretical expression of the relativistic spin-rotation tensor is formulated, considering a molecular Hamiltonian of relativistic electrons and non-relativistic nuclei. Molecular rotation effects are introduced considering the terms of the Born-Oppenheimer decomposition, which couple the electrons and nuclei dynamics. The loss of the simple relation linking both spectral parameters in the non-relativistic formulation is further analyzed carrying out a perturbative expansion of relativistic effects by means of the linear response within the elimination of the small component approach. It is concluded that relativistic effects on the spin-rotation tensor are less important than those of the nuclear magnetic shielding tensor