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

Abstract

Parity-violating energies $E_{PV}$ 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 $E_{PV}$ was investigated using effective QED-potentials and found to reach a maximal value of 2.38% for $H_{2}P{o}_2$ . However, this result depends on the choice of effective self-energy potential and may indicate limitations to their domain of validity.

arXiv comment15 pages

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• Generalized relativistic small-core pseudopotentials accounting for quantum electrodynamic effects: construction and pilot applications
• Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
• Theoretical molecular spectroscopy of actinide compounds: The ThO molecule
• Ground state of superheavy elements with $120\le Z\le 170$: systematic study of the electron-correlation, Breit, and QED effects
• Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
• Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols