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Electric dipole moment of the electron in YbF molecule

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.