Calculation of P, TOdd Effects in ^{205}TlF Including Electron Correlation
Abstract
A method and codes for twostep correlation calculations of heavyatom 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 onecenter restoration of proper fourcomponent 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,Todd proton electric dipole moments with the internal electromagnetic field in a molecule. Inclusion of electron correlation by GRECP/RCC has a major effect on the P,Todd parameters of ^{205}TlF, decreasing M by 17% and X by 22%.
 Publication:

Physical Review Letters
 Pub Date:
 February 2002
 DOI:
 10.1103/PhysRevLett.88.073001
 arXiv:
 arXiv:physics/0108024
 Bibcode:
 2002PhRvL..88g3001P
 Keywords:

 Physics  Chemical Physics;
 Physics  Atomic Physics;
 Physics  Computational Physics;
 Physics  General Physics
 EPrint:
 5 pages, REVTeX4 style Accepted for publication in Phys.Rev.Letters