Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects

TL;DR

This paper presents highly accurate calculations of parity-violating energies in chiral molecules using relativistic coupled-cluster theory with QED effects, highlighting the significance of radiative corrections.

Contribution

It introduces a method to compute parity-violating energies in chiral molecules at the relativistic CCSD level including QED effects, with analysis of radiative corrections.

Findings

Radiative QED corrections can reach up to 2.38% for H2Po2.

The results depend on the choice of effective self-energy potential.

The study advances the precision of parity violation calculations in molecules.

Abstract

Parity-violating energies $E_{PV}$ of the $H_2X_2$ X = O, S, Se, Te, Po) molecules are reported, calculated as analytical expectation values at the relativistic coupled-cluster singles-and-doubles (CCSD) level using property-optimized basis sets. Radiative corrections to the $E_{PV}$ was investigated using effective QED-potentials and found to reach a maximal value of 2.38% for $H_2Po_2$ . However, this result depends on the choice of effective self-energy potential and may indicate limitations to their domain of validity.