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

Ayaki Sunaga (1) , Trond Saue (2)

1 Kyoto University
2 LCPQ - Laboratoire de Chimie et Physique Quantiques

Parity-violating energies EPV of the H2X2 (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 H2Po2. However, this result depends on the choice of effective self-energy potential and may indicate limitations to their domain of validity.

Mots clés: Relativistic quantum chemistry; parity violation; radiative corrections; molecular property; coupled cluster

Domaines: Chimie théorique et/ou physique

Ayaki Sunaga, Trond Saue. Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects. Molecular Physics, 2021, 119 (21-22), pp.e1974592. ⟨10.1080/00268976.2021.1974592⟩. ⟨hal-03414442⟩