Calculation of $P_ and $T_ odd effects in $"" sup 205_TIF including electron correlation

Details Calculation of $P_ and $T_ odd effects in $"" sup 205_TIF including electron correlation Calculation of $P_ and $T_ odd effects in $"" sup 205_TIF including electron correlation

2001-08-14

arxiv.org/abs/physics/0108024v6

Physics

Chemical Physics

5 pages, REVTeX4 style Accepted for publication in Phys.Rev.Letters

Scientific paper

10.1103/PhysRevLett.88.073001

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%.

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