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Updated: May 21, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic
Ignacio A Aucar1, Sergio S Gómez, Martín C Ruiz de Azúa
1Physics Department, FCENA, Universidad Nacional del Nordeste, and IMIT CONICET, Avda. Libertad 5500, W 3404 AAS Corrientes, Argentina.
Abstract:
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.
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