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

被引：10

作者：

Sunaga, Ayaki ^{[1
]}

Saue, Trond ^{[2
]}

机构：

[1] Kyoto Univ, Inst Integrated Radiat & Nucl Sci, Osaka, Japan

[2] Univ Toulouse III Paul Sabatier, Lab Chim & Phys Quant, UMR 5626 CNRS, 118 Route Narbonne, F-31062 Toulouse, France

来源：

MOLECULAR PHYSICS | 2021年 / 119卷 / 21-22期

基金：

日本学术振兴会;

关键词：

Relativistic quantum chemistry; parity violation; radiative corrections; molecular property; coupled cluster; NONCONSERVING OPTICAL-ROTATION; AB-INITIO CALCULATION; WEAK NEUTRAL CURRENTS; ZETA BASIS-SETS; ENERGY DIFFERENCE; SELF-ENERGY; HARTREE-FOCK; PRECISE MEASUREMENT; EXCHANGE-ENERGY; UNIFIED THEORY;

D O I：

10.1080/00268976.2021.1974592

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Parity-violating energies E-PV 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 E-PV 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. [GRAPHICS] .

引用

页数：11

共 37 条

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