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Palabras contadas: oppenheimer: 2, born: 8
Aucar, I.A. - Gómez, S.S. - De Azúa, M.C.R. - Giribet, C.G.
J Chem Phys 2012;136(20)
2012
Temas: Born-Oppenheimer - Linear response - Molecular Hamiltonian - Molecular rotations - Nuclear magnetic shieldings - Perturbative expansion - Relativistic effects - Relativistic electron - Small components - Spectral parameters
Descripción: 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.
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