Parity violation in molecules. A new relationship between PV shielding and PV spin-rotation tensors

AUCAR, IGNACIO AGUSTÍN

Groningen

Seminario; Molecular Physics & Theoretical Chemistry Meetings; 2023

University of Groningen

In this talk, I introduce a relativistic formal theory that gives rise to the contributions of nuclear spin-dependent parity violation effects to the NMR shielding and nuclear spin-rotation tensors. There is a well-known formal relationship between them in the non-relativistic regime, but in this presentation I show how using the polarization propagator formalism and the linear response within the small component elimination model we can derive a new and more general relationship between them, which is also valid within the relativistic framework. According to our four-component relativistic calculations, the electronic spin-orbit effects are the most significant for both properties in the series of molecules studied by us. When only scalar relativistic effects are taken into account, the non-relativistic relationship between these properties holds, but when spin orbit effects are also taken into account, this old non-relativistic relationship breaks down and therefore the new one must be considered.