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arxiv: physics/0412177 · v4 · pith:KXCEVCDWnew · submitted 2004-12-30 · ⚛️ physics.atom-ph · physics.chem-ph

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

classification ⚛️ physics.atom-ph physics.chem-ph
keywords relativisticvalueclusterelectricelectronconfigurationcorecorrelation
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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.

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