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

AUCAR, IGNACIO AGUSTÍN; COLOMBO JOFRÉ, MARIANO TOMÁS; AUCAR, GUSTAVO ADOLFO

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: New York; Año: 2023 vol. 158 p. 94306 - 94306

0021-9606

The nuclear-spin-dependent parity-violation contributions to the NMR shielding and nuclear spin-rotation tensors ($m{sigma}^extrm{PV}$ and $m{M}^extrm{PV}$, 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 that is valid within the relativistic framework. The full set of the zeroth- and first-order relativistic contributions to $m{sigma}^extrm{PV}$ and $m{M}^extrm{PV}$ 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 $m{sigma}^extrm{PV}$ and $m{M}^extrm{PV}$ in the H$_2X_2$ 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 $m{sigma}^extrm{PV}$ and $m{M}^extrm{PV}$ does hold. However, when spin-orbit effects are taken into consideration, this old non-relativistic relationship breaks down, and therefore the new one must be considered.