INVESTIGADORES
AUCAR Ignacio Agustin
artículos
Título:
Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei
Autor/es:
AUCAR, IGNACIO AGUSTÍN; GOMEZ, SERGIO SANTIAGO; RUIZ DE AZÚA, MARTÍN CÉSAR; GIRIBET, CLAUDIA GLORIA
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Lugar: New York; Año: 2012 vol. 136 p. 204119 - 204119
ISSN:
0021-9606
Resumen:
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.