In search of the electron electric dipole moment: relativistic correlation calculations of the P,T-violating effect in the ground state of HI+

T A Isaev; A N Petrov; N S Mosyagin; A V Titov

doi:10.1103/PhysRevLett.95.163004

In search of the electron electric dipole moment: relativistic correlation calculations of the P,T-violating effect in the ground state of HI+

Phys Rev Lett. 2005 Oct 14;95(16):163004. doi: 10.1103/PhysRevLett.95.163004. Epub 2005 Oct 12.

Authors

T A Isaev¹, A N Petrov, N S Mosyagin, A V Titov

Affiliation

¹ Petersburg Nuclear Physics Institute, Gatchina, Russia. timisaev@pnpi.spb.ru

PMID: 16241794
DOI: 10.1103/PhysRevLett.95.163004

Abstract

We report the first results of ab initio relativistic correlation calculation of the effective electric field on the electron, E(eff), in the ground state of the HI+ cation. This value is required for interpretation of the suggested experiment on the search for the electron electric dipole moment. The generalized relativistic effective core potential, Fock-space relativistic coupled cluster with single and double cluster amplitudes (RCC-SD), and spin-orbit direct configuration interaction (SODCI) methods are used, followed by nonvariational one-center restoration of the four-component wave function in the iodine core. The RCC-SD value is E(eff) = 0.345 x 10(24) Hz/e cm and SODCI study gives E(eff) = 0.336 x 10(24) Hz/e cm (our final value). The structure of chemical bonding in HI+ is clarified, and a significant deviation of our value from that of Ravaine et al. [Phys. Rev. Lett. 94, 013001 (2005)] is explained.