Calculation of $P_ and $T_ odd effects in $"" sup 205_TIF including electron correlation
Abstract
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential 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. The calculation is performed for the ground state of TlF at the experimental equilibrium, R_e=2.0844 A, and at R=2.1 A, with spin-orbit and correlation effects included by RCC. Calculated results with single cluster amplitudes only are in good agreement (3% and 1%) with recent Dirac-Hartree-Fock (DHF) values of the magnetic parameter M; the larger differences occurring between present and DHF volume parameter (X) values, as well as between the two DHF calculations, are explained. Inclusion of electron correlation by GRECP/RCC with single and double excitations has a major effect on the P,T-odd parameters, decreasing M by 17% and X by 22%.
Keywords
Cite
@article{arxiv.physics/0108024,
title = {Calculation of $P_ and $T_ odd effects in $"" sup 205_TIF including electron correlation},
author = {A. N. Petrov and N. S. Mosyagin and T. A. Isaev and A. V. Titov and V. F. Ezhov and E. Eliav and U. Kaldor},
journal= {arXiv preprint arXiv:physics/0108024},
year = {2009}
}
Comments
5 pages, REVTeX4 style Accepted for publication in Phys.Rev.Letters