A relativistic relationship between parity-violating nuclear spin-rotation tensors and parity-violating NMR shielding tensors

I Agustín Aucar; Mariano T Colombo Jofré; Gustavo A Aucar

doi:10.1063/5.0141176

A relativistic relationship between parity-violating nuclear spin-rotation tensors and parity-violating NMR shielding tensors

J Chem Phys. 2023 Mar 7;158(9):094306. doi: 10.1063/5.0141176.

Authors

I Agustín Aucar¹, Mariano T Colombo Jofré¹, Gustavo A Aucar¹

Affiliation

¹ Instituto de Modelado e Innovación Tecnológica, CONICET, and Departamento de Física, Facultad de Ciencias Exactas y Naturales, UNNE, Avenida Libertad 5460, W3404AAS Corrientes, Argentina.

PMID: 36889958
DOI: 10.1063/5.0141176

Abstract

The nuclear-spin-dependent parity-violation contributions to the nuclear magnetic resonance shielding and nuclear spin-rotation tensors (σ^PV and M^PV, respectively) are known to be formally related to one another in the non-relativistic regime. In this work, the polarization propagator formalism and the linear response within the elimination of small components model are used to show a new and more general relationship between them, which is valid within the relativistic framework. The full set of the zeroth- and first-order relativistic contributions to σ^PV and M^PV are also given here for the first time, and these results are compared with previous findings. According to four-component relativistic calculations, the electronic spin-orbit effects are the most significant ones for the isotropic values of σ^PV and M^PV in the H₂X₂ series of molecules (with X = O, S, Se, Te, and Po). When only scalar relativistic effects are taken into account, the non-relativistic relationship between σ^PV and M^PV does hold. However, when the spin-orbit effects are taken into consideration, this old non-relativistic relationship breaks down, and therefore, the new one must be considered.