In search of the electron electric dipole moment: relativistic correlation calculations of the P,T-violation effect in the ground state of HI${}^{+}$

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 search for the electron electric dipole moment. The generalized relativistic effective core potential, Fock-space relativistic coupled cluster with single and double cluster amplitudes and spin-orbit direct configuration interaction methods are used, followed by nonvariational one-center restoration of the four-component wavefunction in the iodine core. The calculated value of E_eff by the coupled cluster method is E_eff=0.345\times 10^{24}Hz/e*cm. Configuration interaction study gives E_eff=0.336\times 10^{24}Hz/e*cm (our final value). The structure of chemical bonding and contributions to E_eff in HI${}^{+}$ is clarified and significant deviation of our value from that obtained in Ravaine etal Phys.Rev.Lett., 94, 013001 (2005) is explained.

5 pages, submitted to Phys.Rev.Letters. Values of E_eff, A_\parallel and EQq_0 in HI+ calculated by restricted AGRECP/SCF/NOCR added of MS. We have also added data on the hyperfine coupling constant of the proton to molecular axis. Some typographyc errors are corrected

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