Parity-violation effects in molecular properties. NMR shielding and nuclear spin-rotation constantsin chiral molecules

AUCAR, IGNACIO AGUSTÍN

Groningen

Seminario; Molecular Physics & Theoretical Chemistry Meetings; 2022

University of Groningen

In this talk, I will present a theoretical formulation we have derived to describe the contributions of the nuclear spin-dependent parity-violation effects on the nuclear spin-rotation tensors. It is well-known that there is a formal relationship between these effects in the spin-rotation tensor and the NMR nuclear magnetic shielding tensor, but that it is only valid when working in a non-relativistic regime. Our theory allows us to derive a new and more general relationship between them, which is also valid in the relativistic regime. In this presentation I will discuss formal aspects of our theoretical developments, as well as some applications made by using molecular electronic structure methods, which allow us to validate our findings.