Parity-violating nuclear spin-rotation and shielding tensors in tetrahedral molecules

AUCAR, IGNACIO AGUSTÍN; CHAMORRO, YULY; BORSCHEVSKY, ANASTASIA

Assisi

Conferencia; 13TH INTERNATIONAL CONFERENCE ON RELATIVISTIC EFFECTS IN HEAVY-ELEMENTS CHEMISTRY AND PHYSICS (REHE 2022); 2022

We present a four-component relativistic study of nuclear spin-dependent parity-violation (PV) effects due to electroweak interactions in nuclear spin-rotation (NSR) and NMR shielding tensors. Our calculations allow planning and interpreting possible future experiments aimed at giving a strict probe of the Standard Model of particle physics, based on the observation of PV effects on molecular parameters. An exploratory Application of this theory to a set of chiral molecules reveals the crucial importance of including relativistic and correlation effects to adequately describe these parameters. It is observed that in the molecules containing both H and F atoms, the PV effects are enhanced in the PV-NSR and PV-NMR-shielding constants.