No Arabic abstract
With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to determine the atomic field shift and mass shift factors. This approach allows the determination of expectation values of atomic operators, overcoming fundamental problems that are present in existing atomic physics methods, i.e. it satisfies the Hellmann-Feynman theorem, does not involve any non-terminating series, and is free from choice of any perturbative parameter. As a proof of concept, the developed analytic response relativistic coupled-cluster theory has been applied to determine mass shift and field shift factors for different atomic states of indium. High-precision isotope-shift measurements of $^{104-127}$In were performed in the 246.8-nm (5p $^2$P$_{3/2}$ $rightarrow$ 9s $^2$S$_{1/2}$) and 246.0-nm (5p $^2$P$_{1/2}$ $rightarrow$ 8s $^2$S$_{1/2}$) transitions to test our theoretical results. An excellent agreement between the theoretical and measured values is found, which is known to be challenging in multi-electron atoms. The calculated atomic factors allowed an accurate determination of the nuclear charge radii of the ground and isomeric states of the $^{104-127}$In isotopes, providing an isotone-independent comparison of the absolute charge radii.
A relativistic coupled-cluster (RCC) theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the $3s ~ ^2S_{1/2} - 3p ~ ^2P_{1/2;3/2}$ resonance transitions are investigated in the singly charged magnesium (Mg$^+$) ion using this theory. Accuracies of wave functions of Mg$^+$ are justified by evaluating its attachment energies of the relevant states and compared with the experimental values. The continuum wave function of the projectile electron are obtained by solving Dirac equations assuming distortion potential as static potential of the ground state of Mg$^+$. Comparison of the calculated electron impact excitation differential and total cross-sections with the available measurements are found to be in very good agreements at various incident electron energies. Further, calculations are carried out in the plasma environment in the Debye Huckel model framework, which could be useful in the astrophysics. Influence of plasma strength on the cross-sections as well as linear polarization of the photon emission in the $3p ~ ^2P_{3/2} - 3s ~ ^2S_{1/2}$ transition is investigated for different incident electron energies.
We develop an analytic-gradient based method for relativistic coupled-cluster calculations of effective electric field, $mathcal{E}_{text{eff}}$, with improved efficiency and robustness over the previous state of the art. The enhanced capability to calculate this time-reversal symmetry violation sensitivity parameter enables efficient screening of candidate molecules for the electron electric dipole moment (eEDM) search. As examples, the |$mathcal{E}_{text{eff}}$| values of metal methoxides including BaOCH$_3$, YbOCH$_3$, and RaOCH$_3$ are shown to be as large as those of the corresponding fluorides and hydroxides, which supports the recent proposal of using these symmetric-top molecules to improve the sensitivity of eEDM measurements. The computational results also show that molecules containing late actinide elements, NoF, NoOH, LrO, and LrOH$^+$, exhibit particularly large |$mathcal{E}_{text{eff}}$| values of around 200 GV/cm.
Relativistic calculations of the isotope shifts of energy levels in highly charged Li-like ions are performed. The nuclear recoil (mass shift) contributions are calculated by merging the perturbative and large-scale configuration-interaction Dirac-Fock-Sturm (CI-DFS) methods. The nuclear size (field shift) contributions are evaluated by the CI-DFS method including the electron-correlation, Breit, and QED corrections. The nuclear deformation and nuclear polarization corrections to the isotope shifts in Li-like neodymium, thorium, and uranium are also considered. The results of the calculations are compared with the theoretical values obtained with other methods.
We present high accuracy relativistic coupled cluster calculations of the P-odd interaction coefficient $W_A$ describing the nuclear anapole moment effect on the molecular electronic structure. The molecule under study, BaF, is considered a promising candidate for the measurement of the nuclear anapole moment, and the preparation for the experiment is now underway [Altunas et al., Phys. Rev. Lett. 120, 142501 (2018)]. Influence of various computational parameters (size of the basis set, treatment of relativistic effects, and treatment of electron correlation) on the calculated $W_A$ coefficient is investigated and a recommended value of 147.7 Hz with an estimated uncertainty of 1.5% is proposed.
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} ^2D_{5/2}$, $3p^6 3d^{9} ^2D_{3/2}$, $3p^5 3d^{10} ^2P_{3/2}$ and $3p^5 3d^{10} ^2P_{1/2}$ atomic states of the Co-like highly-charged ions such as Y$^{12+}$, Zr$^{13+}$, Nb$^{14+}$, Mo$^{15+}$, Tc$^{16+}$, Ru$^{17+}$, Rh$^{18+}$, Pd$^{19+}$, Ag$^{20+}$ and Cd$^{21+}$ are investigated. The singles and doubles approximated relativistic coupled-cluster theory in the framework of one electron removal Fock-space formalism is employed over the Dirac-Hartree-Fock calculations to account for the electron correlation effects for determining the aforementioned properties. Higher-order relativistic corrections due to the Breit interaction and quantum electrodynamics effects in the evaluation of energies are also quantified explicitly. Our estimated values are compared with the other available theoretical calculations and experimental results, which are found to be in good agreement with each other.