论文标题
BAF的相对论耦合群集研究，以搜索$ \ Mathcal {cp} $违规
Relativistic coupled-cluster study of BaF in search of $\mathcal{CP}$ violation
论文作者
论文摘要
BAF是对电子（EEDM）的电偶极矩实验搜索的潜在候选者之一。 NL-EEDM协作正在建立一个新的实验设置，以使用BAF分子[NL-EEDM协作，EUR测量EEDM。物理。 J. D（2018）72：197]。为了分析此类实验的结果，将需要分子$ {\ MATHCAL {p，t}} $ - 奇数相互作用参数的准确值，这些相互作用参数无法从任何实验中测量。在这项工作中，我们报告了$ {\ mathcal {p，t}} $ - 从四组分相对论耦合群集计算获得的baf分子的奇数相互作用参数的精确值。我们还计算了同一分子的超细结构（HFS）常数，以评估报告的分子参数的可靠性。计算出的HFS常数与可用的实验值非常一致。此外，研究了电子相关的系统效应以及内核电子的作用以及虚拟能量在BAF研究特性的计算中的虚拟能量。
BaF is one of the potential candidates for the experimental search of the electric dipole moment of the electron (eEDM). The NL-eEDM collaboration is building a new experimental set up to measure the eEDM using the BaF molecule [The NL-eEDM collaboration, Eur. Phys. J. D (2018) 72: 197]. To analyze the results of such an experiment, one would require the accurate value of the molecular ${\mathcal{P,T}}$-odd interaction parameters that cannot be measured from any experiment. In this work, we report the precise value of the ${\mathcal{P,T}}$-odd interaction parameters of the BaF molecule obtained from the four-component relativistic coupled-cluster calculations. We also calculate the hyperfine structure (HFS) constants of the same molecule to assess the reliability of the reported molecular parameters. The calculated HFS constants show good agreement with the available experimental values. Further, the systematic effects of electron-correlation along with the roles of inner-core electrons and the virtual energy functions in the calculation of the studied properties of BaF are investigated.
