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

Abstract

Parity-violating energies EPV of the H 2 X 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 EPV was investigated using effective QED-potentials and found to reach a maximal value of 2.38% for H 2 Po 2 . However, this result depends on the choice of effective self-energy potential and may indicate limitations to their domain of validity.