Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei.
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.
Physics Department, FCENA, Universidad Nacional del Nordeste, and IMIT CONICET, Avda. Libertad 5500, W 3404 AAS Corrientes, Argentina.
Ignacio A
IA
Aucar
Sergio S
SS
Gómez
Martín C
MC
Ruiz de Azúa
Claudia G
CG
Giribet