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

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-optimised 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.

本研究报道了H₂X₂（X=O、S、Se、Te、Po）分子的宇称不守恒能量（Parity-violating energies，EPV），采用性质优化基组，在相对论耦合簇单双激发（relativistic coupled-cluster singles-and-doubles，CCSD）水平下通过解析期望值完成计算。针对EPV的辐射修正采用有效量子电动力学势（effective QED-potentials）开展了研究，结果显示H₂Po₂的辐射修正最大值可达2.38%。不过该结果依赖于有效自能势的选取，或暗示了此类势的有效适用范围存在局限性。