Refined nuclear magnetic dipole moment of rhenium: 185^{185}Re and 187^{187}Re

The refined values of the magnetic dipole moments of $^{185}$Re and $^{187}$Re nuclei are obtained. For this, we perform a combined relativistic coupled cluster and density functional theory calculation of the shielding constant for the ReO$_4^-$ anion. In this calculation, we explicitly include the effect of the finite nuclear magnetization distribution in the single-particle nuclear model using the Woods-Saxon potential for the valence nucleon. By combining the obtained value of the shielding constant $\sigma=4069(389)$~ppm with the available experimental nuclear magnetic resonance data we obtain the values: $\mu(^{185}{\rm Re})=3.1567(3)(12) \mu_N, \mu(^{187}{\rm Re})=3.1891(3)(12) \mu_N$, where the first uncertainty is the experimental one and the second is due to theory. The refined values of magnetic moments are in disagreement with the tabulated values, $\mu(^{185}{\rm Re})=3.1871(3) \mu_N, \mu(^{187}{\rm Re})=3.2197(3) \mu_N$, which were obtained using the shielding constant value calculated for the atomic cation Re$^{7+}$ rather than the molecular anion. The updated values of the nuclear magnetic moments resolve the disagreement between theoretical predictions of the hyperfine structure of H-like rhenium ions which were based on the tabulated magnetic moment values and available experimental measurements. Using these experimental data we also extract the value of the parameter of nuclear magnetization distribution introduced in [J. Chem. Phys. \textbf{153}, 114114 (2020)], which is required to predict hyperfine structure constants for rhenium compounds

Progress toward the P\mathcal{P}, T\mathcal{T}-odd Faraday effect: Light absorption by atoms briefly interacting with a laser beam

We investigate the process of photon absorption by atoms or molecules shortly interacting with a laser beam in the dipole approximation. Assuming that the interaction time $\tau$ is much smaller than the lifetime of the corresponding excited state, we examine the absorption probability as a function of $\tau$. Besides, we incorporate Doppler broadening due to nonzero temperature of the atoms (molecules). It is demonstrated that in the case of a zero detuning and without Doppler broadening, the absorption probability is quadratic in $\tau$. Once Doppler broadening is taken into account or the laser beam is off from the resonant frequency, the absorption probability becomes linear in $\tau$. Our findings are expected to be important for experimental studies in optical cells or cavities where atoms or molecules traverse continuous laser beams. The experimental prospects of searching for the electric dipole moment (EDM) of the electron are discussed in detail

, -Odd Effects in the LuOH⁺ Cation

The LuOH+ cation is a promising system to search for manifestations of time reversal and spatial parity violation effects. Such effects in LuOH+ induced by the electron electric dipole moment eEDM and the scalar-pseudoscalar interaction of the nucleus with electrons, characterized by ks constant, in LuOH+ are studied. The enhancement factors, polarization in the external electric field, hyperfine interaction, and rovibrational structure are calculated. The study is required for the experiment preparation and extraction of the eEDM and ks values from experimental data

T,P\mathcal{T,P}-odd effects in the LuOH+^+ cation

The LuOH$^+$ cation is a promising system to search for manifestations of time reversal and spatial parity violation effects. Such effects in LuOH$^+$ induced by the electron electric dipole moment $e$EDM and the scalar-pseudoscalar interaction of the nucleus with electrons, characterized by $k_s$ constant, in LuOH$^+$ are studied. The enhancement factors, polarization in the external electric field, hyperfine interaction, rovibrational structure are calculated. The study is required for the experiment preparation and extraction of the eEDM and ks values from experimental data

Which oxidation state of uranium and thorium as point defects in xenotime is favorable?

Relativistic study of xenotime, YPO$_4$, containing atoms thorium and uranium as point defects is performed in the framework of cluster model with using the compound-tunable embedding potential (CTEP) method proposed by us recently. The Y-(PO$_4$)$_6$-Y'$_{22}$-O'$_{104}$ cluster for xenotime is considered, in which central part, [Y-(PO$_4$)$_6$]$^{-15}$, is the main cluster, whereas outermost 22 atoms of yttrium and 104 atoms of oxygen are treated as its environment and compose electron-free CTEP with the total charge of $+15$. The P and O atoms of the orthophosphate groups nearest to the central Y atom are treated at all-electron level. The central Y, its substitutes, Th and U, together with environmental Y atoms are described within different versions of the generalized relativistic pseudopotential method. Correctness of our cluster and CTEP models, constructed in the paper, is justified by comparing the Y-O and P-O bond lengths with corresponding periodic structure values of the \ypo4 crystal, both experimental and theoretical. Using this cluster model, chemical properties of solitary point defects, X = U, Th, in xenotime are analyzed. It has been shown that the oxidation state ${+3}$ is energetically more profitable than ${+4}$ not only for thorium but for uranium as well ($\Delta E \approx 5$ eV) despite the notably higher ionic radius of U$^{+3}$ compared to Y$^{+3}$, whereas ionic radii of U$^{+4}$ and Y$^{+3}$ are close. This leads to notable local deformation of crystal geometry around the U$^{+3}$ impurity in xenotime and contradicts to widespread opinion about favorite oxidation state of uranium in such kind of minerals.Comment: 8 pages, 4 figures, 3 table