A. V. Titov

Communication: Theoretical study of ThO for the electron electric dipole moment search

An experiment to search for the electron electric dipole moment (eEDM) on the metastable H(3)Δ1 state of ThO molecule was proposed and now prepared by the ACME Collaboration [http://www.electronedm.org]. To interpret the experiment in terms of eEDM and dimensionless constant kT, P characterizing the strength of the T,P-odd pseudoscalar-scalar electron-nucleus neutral current interaction, an accurate theoretical study of an effective electric field on electron, Eeff, and a parameter of the T,P-odd pseudoscalar-scalar interaction, WT, P, in ThO is required. We report our results for Eeff (84 GV/cm) and WT, P (116 kHz) together with the hyperfine structure constant, molecule frame dipole moment, and H(3)Δ1 → X(1)Σ(+) transition energy, which can serve as a measure of reliability of the obtained Eeff and WT, P values. Besides, our results include a parity assignment and evaluation of the electric-field dependence for the magnetic g factors in the Ω-doublets of H(3)Δ1.

Generalized relativistic effective core potential. I. Numerical calculations for atoms Hg through Bi

A generalization of the shape‐consistent Relativistic Effective Core Potential (RECP) method is developed for the case of pseudospinors that may have nodes. Both valence and outermost core pseudospinors are included in the Generalized RECP generation procedure. The numerical potentials have been constructed and the calculations of transition energies and some other properties have been made for the atoms Hg through Bi in the jj‐coupling scheme in order to study the treatment of relativistic effects in the scope of the two‐component Generalized RECP approach. As compared with the other shape‐consistent RECP variants, significant improvement is reached when 5s, 5p, and 5d shells are included in the pseudovalence space.

Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: Spin-orbit density functional theory modeling of Hg–Aun and E112–Aun systems

Interactions of eka-Hg (E112) and Hg atoms with small gold clusters were studied in the frame of the relativistic effective core potential model using the density functional theory (DFT) approach incorporating spin-dependent (magnetic) interactions. The choice of the exchange-correlation functional was based on a comparison of the results of DFT and large-scale coupled cluster calculations for E112Au and HgAu at the scalar relativistic level. A close similarity between the E112Aun and HgAun equilibrium structures was observed. The E112 binding energies on Aun are typically smaller than those for Hg by ca. 25%-32% and the equilibrium E112-Au separations are always slightly larger than their Hg-Au counterparts.

Is E112 a relatively inert element? Benchmark relativistic correlation study of spectroscopic constants in E112H and its cation

We report the first results of relativistic correlation calculation of the spectroscopic properties for the ground state of E112H and its cation in which spin-orbit interaction is taken into account non-perturbatively. Studying the properties of E112 (eka-Hg) is required for chemical identification of its long-lived isotope,

Effective core potential for pseudo-orbitals with nodes

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Optical spectroscopy of tungsten carbide for uncertainty analysis in electron electric-dipole-moment search

112. It is shown that appropriate accounting for spin-orbit effects leads to dramatic impact on the properties of E112H whereas they are not so important for E112H

Relativistic coupled cluster calculations of spectroscopic and chemical properties for element 120

^+

Configuration-interaction calculation of hyperfine and P,T-odd constants on {sup 207}PbO excited states for electron electric-dipole-moment experiments

. The calculated equilibrium distance,

In search of the electron dipole moment:Ab initiocalculations onPbO207excited states

R_e^{calc}=1.662

Search for parity- and time-and-parity–violation effects in lead monofluoride (PbF): Ab initio molecular study

A, in E112H is notably smaller than