T. A. Isaev

Laser-cooled RaF as a promising candidate to measure molecular parity violation

The parameter W{sub a}, which characterizes nuclear-spin-dependent parity violation (PV) in the molecular spin-rotational Hamiltonian, was computed with a quasirelativistic Hartree-Fock approach for radium fluoride (RaF) and found to be one of the largest absolute values predicted so far. The peculiar electronic structure of RaF leads to highly diagonal Franck-Condon matrices between the energetically lowest two electronic states, which qualifies RaF for direct laser cooling. A subset of diatomic molecules with a wide range of internal structures suitable for this cooling technique is also indicated. As trapped cold molecules offer superior coherence times, RaF can be considered promising for high-precision experiments aimed at molecular PV.

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, (283)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(+). The calculated equilibrium distance, R(e) (calc)=1.662 Angstrom, in E112H is notably smaller than R(e) (expt)=(1.738+/-0.003) Angstrom and R(e) (calc)=1.738 Angstrom in HgH, whereas the dissociation energy, D(e) (calc)=0.42 eV, in E112H is close to D(e) (expt)=0.46 eV and D(e) (calc)=0.41 eV in HgH. These data are quite different from R(e) (NH)=1.829 Angstrom and D(e) (NH)=0.06 eV obtained for E112H within the scalar-relativistic Douglas-Kroll approximation. Our results indicate that E112 should not be expected to behave like a noble gas in contrast to the results by other authors.

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

We report first configuration interaction calculations of hyperfine constants

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

{A}_{\ensuremath{\Vert}}

Electron correlation and nuclear charge dependence of parity-violating properties in open-shell diatomic molecules

and the effective electric field

Theoretical description of circular dichroism in photoelectron angular distributions of randomly oriented chiral molecules after multi-photon photoionization

{W}_{d}

Polyatomic candidates for cooling of molecules with lasers from simple theoretical concepts

acting on the electric-dipole moment of the electron, in two excited electronic states of

Theoretical study of HfF{sup +} in search of the electron electric dipole moment

^{207}\mathrm{Pb}\mathrm{O}

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

. A combined scheme of correlation calculations is also developed and applied to studying the core properties. The obtained hyperfine constants,