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