相对论耦合团簇研究BaF寻找$\mathcal{CP}$破坏
Relativistic coupled-cluster study of BaF in search of $\mathcal{CP}$ violation
摘要：
BaF是电子电偶极矩实验研究（eEDM）的潜在候选物质之一。NL-eEDM合作正在建立一个新的实验装置，以使用BaF分子测量eEDM [The NL-eEDM collaboration，Eur. J. D（2018）72：197]。为了分析这样的实验的结果，需要分子${\mathcal{P,T}}$ -奇相互作用参数的精确值，该参数不能从任何实验测量。在这项工作中，我们报告的精确值的${\mathcal{P,T}}$奇相互作用参数的BaF分子获得的四个组件的相对论耦合集团计算。我们还计算了同一分子的超精细结构（HFS）常数，以评估报告的分子参数的可靠性。计算的HFS常数与实验值吻合良好。此外，系统的电子相关性的影响，以及内核电子的作用和虚能函数的计算中所研究的性质的BaF进行了研究。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
