Calculation of P,T-odd effects in ²⁰⁵TIF including Electron Correlation

Authors: A. N. Petrov (1), N. S. Mosyagin (1), T. A. Isaev (1), A. V. Titov (1), V. F. Ezhov (1), E. Eliav (2), U. Kaldor (2)
((1) Petersburg Nuclear Physics Institute, (2) Tel Aviv University)

    A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential (GRECP) and relativistic coupled cluster (RCC) methods at the first step, followed by nonvariational one-center restoration of proper four-component spinors in the heavy cores. Electron correlation is included for the first time in an ab initio calculation of the interaction of the permanent P,T-odd proton electric dipole moment with the internal electromagnetic field in a molecule. Inclusion of electron correlation by GRECP/RCC has a major effect on the P,T-odd parameters of ²⁰⁵TlF, decreasing M by 17% and X by 22%.

Paper: PS, PDF or other formats.