IMIT 21220
INSTITUTO DE MODELADO E INNOVACION TECNOLOGICA
Unidad Ejecutora - UE
artículos
Título:
Theoretical study of the nuclear spin - molecular rotation coupling for relativistic electrons and non-relativistic nuclei
Autor/es:
IGNACIO A. AUCAR; SERGIO S GOMEZ; MARTIN C RUIZ DE AZUA; CLAUDIA G GIRIBET
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Lugar: New York; Año: 2012 vol. 136 p. 204119 - 204129
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. © 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4721627]
