Towards a relativistic relationship between parity-conserving and parity-violating NMR shielding and nuclear spin-rotation tensors

AUCAR, IGNACIO AGUSTÍN

Qingdao

Congreso; 11th Triennial Congress of the International Society for Theoretical Chemical Physics; 2024

Shandong University

A procedure to obtain experimental absolute scales of NMR shieldings was proposed more than fifty years ago by Ramsey and Flygare. Although they established a very precise relationship between shielding and nuclear spin-rotation (NSR) constants, it was shown that their model is not applicable to molecules containing heavy elements. This fact motivated the development of new NSR tensor theories that include electronic relativistic effects. Based on one of these theories, we proposed a relativistic model that generalizes Flygare’s relation. In this talk, I will discuss the crucial role that spin-orbit effects play in the generalized relationship between the two molecular properties, also showing that these effects are equally essential in linking their parity-violation contributions.