标题： 电子在YbF分子中的电偶极矩 显示英文标题

标题： Electric dipole moment of the electron in YbF molecule

摘要： 从头计算了YbF分子的超精细、P-奇和P,T-奇常数，借助于最近开发的技术，该技术能够考虑外核区域的相关性和极化。 YbF分子的基态电子波函数通过相对论有效核心势方法找到，并在镱核心区域框架内通过非变分程序恢复分子四组分自旋子。 核心极化效应通过镱原子的原子多体微扰理论来包括。 对于各向同性超精细常数A，我们的计算精度与实验数据相比约为3%。 偶极常数Ad（其大小要小得多），尽管比所有之前的计算都要好，但仍低估了近23%。 通过半经验方法对由于成键导致的镱核心4f壳层的扰动进行修正后，此误差减少到8%。 我们对未配对电子上的有效电场值为4.9 a.u.=2.5E+10 V/cm。 显示英文摘要

摘要： Ab initio calculation of the hyperfine, P-odd, and P,T-odd constants for the YbF molecule was performed with the help of the recently developed technique, which allows to take into account correlations and polarization in the outercore region. The ground state electronic wave function of the YbF molecule is found with the help of the Relativistic Effective Core Potential method followed by the restoration of molecular four-component spinors in the core region of ytterbium in the framework of a non-variational procedure. Core polarization effects are included with the help of the atomic Many Body Perturbation Theory for Yb atom. For the isotropic hyperfine constant A, accuracy of our calculation is about 3% as compared to the experimental datum. The dipole constant Ad (which is much smaller in magnitude), though better than in all previous calculations, is still underestimated by almost 23%. Being corrected within a semiempirical approach for a perturbation of 4f-shell in the core of Yb due to the bond making, this error is reduced to 8%. Our value for the effective electric field on the unpaired electron is 4.9 a.u.=2.5E+10 V/cm.