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Register a new userRelativistic calculations of the ground state energies and the critical distances for one-electron homonuclear quasi-molecules
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The ground-state energies of one-electron homonuclear quasi-molecules for the nuclear charge number in the range Z=1-100 at the chemical distances R= 2/Z (in a.u.) are calculated. The calculations are performed for both point- and extended-charge nucleus cases using the Dirac-Fock-Sturm approach with the basis functions constructed from the one-center Dirac-Sturm orbitals. The critical distances R_cr, at which the ground-state level reaches the edge of the negative-energy Dirac continuum, are calculated for homonuclear quasi-molecules in the range: Z=85-100. It is found that in case of U_2^{183+} the critical distance R_cr = 38.42 fm for the point-charge nuclei and R_cr = 34.72 fm for extended nuclei.
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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=0.345times 10^{24}Hz/e*cm. Configuration interaction study gives E_eff=0.336times 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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