X-Ray transition energies and isotope shifts in heavy atoms are evaluated. The energy levels with vacancies in the inner shells are calculated within the approximation of the average of nonrelativistic configuration employing the Dirac-Fock-Sturm method. The obtained results are compared with other configuration-interaction theoretical calculations and with experimental data.
The isotope shifts of forbidden transitions in Be- and B-like argon ions are calculated. It is shown that only using the relativistic recoil operator can provide a proper evaluation of the mass isotope shift, which strongly dominates over the field isotope shift for the ions under consideration. Comparing the isotope shifts calculated with the current experimental uncertainties indicates very good perspectives for a first test of the relativistic theory of the recoil effect in middle-Z ions.
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 …
Energy levels, normal and specific mass shift parameters as well as electronic densities at the nucleus are reported for numerous states along the beryllium, boron, carbon, and nitrogen isoelectronic sequences. Combined with nuclear data, these electronic parameters can be used to determine values of level and transition isotope shifts. The calculation of the electronic parameters is done using first-order perturbation theory with relativistic configuration interaction wave functions that account for valence, core-valence and core-core correlation effects as zero-order functions. Results are c…
Precise calculations of the isotope shifts in berylliumlike thorium and uranium ions are presented. The main contributions to the field and mass shifts are calculated within the framework of the Dirac-Coulomb-Breit Hamiltonian employing the configuration-interaction Dirac-Fock-Sturm method. These calculations include the relativistic, electron-electron correlation, and Breit-interaction effects. The QED, nuclear deformation, and nuclear polarization corrections are also evaluated.
The isotope effects in Si$^-$ bound levels are studied using the multi-configuration Hartree-Fock ab initio approach. Large scale calculations are carried out for the $3p^3\ ^4S^o,\, ^2D^o$ and $^2P^o$ multiplets of Si$^-$ and the $3p^2\ ^3P$ multiplet of Si. We predict an anomalous isotope shift on the electron affinity, dominated by the specific mass shift, with a value of $IS(^e\!\!A)= -0.66(6)$ m$^{-1}$ for the ($30-28$) isotope pair. We also report hyperfine structure parameters for the studied multiplets. Finally, we provide the values of level electric field gradients at the nucleus tha…
Theory of the isotope shift of the centroid energies of light few-electron atoms is reviewed. Numerical results are presented for the isotope shift of the $2^3P$-$2^3S$ and $2^1S$-$2^3S$ transition energies of $^3$He and $^4$He. By comparing theoretical predictions for the isotope shift with the experimental results, the difference of the squares of the nuclear charge radii of $^3$He and $^4$He, $δR^2$, is determined with high accuracy.
We present an accurate ab initio method of calculating isotope shifts and relativistic shifts in atomic spectra. We test the method on neutral carbon and three carbon ions. The relativistic shift of carbon lines may allow them to be included in analyses of quasar absorption spectra that seek to measure possible variations in the fine structure constant, alpha, over the lifetime of the Universe. Carbon isotope shifts can be used to measure isotope abundances in gas clouds: isotope abundances are potentially an important source of systematic error in the alpha-variation studies. These abundances…
State-of-the-art relativistic multiconfiguration Dirac-Hartree-Fock calculations have been performed to evaluate the electronic field and mass isotope shift factors of the Cu~I resonance line at $λ= 324.8$~nm. A linear correlation between the mass factors and the transition energy is found for elaborate correlation models, allowing extrapolation to the observed frequency limit. The relativistic corrections to the recoil operator reduces the transition mass factor by 5~\%.
We calculate isotope mass shift for several light ions using Dirac wave functions and mass shift operator with relativistic corrections of the order of $(αZ)^2$. Calculated relativistic corrections to the specific mass shift vary from a fraction of a percent for Carbon, to 2% for Magnesium. Relativistic corrections to the normal mass shift are typically smaller. Interestingly, the final relativistic mass shifts for the levels of one multiplet appear to be even closer than for non-relativistic operator. That can be important for the astrophysical search for possible $α$-variation, where isotope…
The electric dipole polarizabilities and hyperpolarizabilities for the lithium isotopes $^6$Li and $^7$Li in the ground state $2^2S$ and the excited states $2^2P$ and $3^2D$, as well as the leading resonance and dispersion long-range coefficients for the Li($2^2S$)--Li($2^2S$) and Li($2^2S$)--Li($2^2P$) systems, are calculated nonrelativistically using variational wave functions in Hylleraas basis sets. Comparisons are made with published results, where available. We find that the value of the second hyperpolarizability of the $2^2S$ state is sensitive to the isotopic mass due to a near cancel…
We present an ab initio method of calculation of isotope shift and relativistic shift in atoms with a few valence electrons. It is based on an energy calculation involving combination of the configuration interaction method and many-body perturbation theory. This work is motivated by analyses of quasar absorption spectra that suggest that the fine structure constant, alpha, was smaller at an early epoch. Relativistic shifts are needed to measure this variation of alpha, while isotope shifts are needed to resolve systematic effects in this study. The isotope shifts can also be used to measure i…
We present the theoretical calculations of the electronic isotope shift factors of the $5d^{7}6s^{2} \ ^{4}\!F_{9/2} \to (\mbox{odd},J= 9/2)$ line at 247.587 nm, that were recently used to extract nuclear mean square radii and nuclear deformations of iridium isotopes [Mukai $\textit{et al.}$ (2020)]. The fully relativistic multiconfiguration Dirac-Hartree-Fock method and the relativistic configuration interaction method were used to perform the atomic structure calculations. Additional properties such as the $\textit{sharing rule}$, Landé $g$ factors or $\textit{phase tracking}$ were employed …
Within the lowest-order relativistic approximation ($\sim v^2/c^2$) and to first order in $m_e/M$, the tensorial form of the relativistic corrections of the nuclear recoil Hamiltonian is derived, opening interesting perspectives for calculating isotope shifts in the multiconfiguration Dirac-Hartree-Fock framework. Their calculation is illustrated for selected Li-, B- and C-like ions. The present work underlines the fact that the relativistic corrections to the nuclear recoil are definitively necessary for getting reliable isotope shift values.
Hyperfine-structure constants of odd Ra$^{+}$ due to the interactions of nuclear magnetic dipole, electric quadrupole, and magnetic octupole moments with the electrons are investigated in the framework of relativistic coupled-cluster method within single- and double-excitation approximation. The calculated energies and magnetic dipole hyperfine-structure constants $A$ exhibit a good agreement with available experimental values. Combining with the experimental electric quadrupole hyperfine-structure constant, we also extracted the electric quadrupole moments $Q$ of $^{209,211,221,223}$Ra. Our $…
Accurate results for nonrelativistic energy, relativistic, QED, and finite nuclear mass corrections are obtained for $2^1S_{1/2}$, $3^1S_{1/2}$ and $2^1P_{1/2}$ states of the Li atom and Be$^+$ ion. Our computational approach uses the Hylleraas basis set with the analytic integration and recursion relations. From comparison of experimental results for the isotope shifts to theoretical predictions including nuclear polarizabilities, we obtain nuclear charge radii for Li and Be isotopes.
We use the combination of configuration interaction and many-body perturbation theory method (CI+MBPT) to perform ab initio calculations the low-energy spectra of Cr II with high accuracy. It is found that second-order MBPT diagrams should be included in a consistent and complete way for the MBPT to improve the accuracy of calculations in this five-valence-electron system. This contrasts with previous ions with fewer valence electrons where it was found that single-valence-electron diagrams dominate the corrections. Isotope shifts and relativistic shifts (q-values) are calculated for use in as…
Relativistic Calculation of Energies, Transition Parameters Hyperfine Structure, Landé g$_J$ and Isotope shifts factors for Ar$^{7+}$, Kr$^{25+}$ and Xe$^{43+}$ ions
Isotope shift of atomic spectra is considered as a probe of new interaction between electrons and neutrons in atoms. We employ the method of seeking a breakdown of King's linearity in the isotope shifts of two atomic transitions. In the present work, we evaluate the magnitudes of the nonlinearity using relativistic wave functions and the result is compared with that of nonrelativistic wave functions in our previous work. It turns out that the nonrelativistic calculation underestimates the nonlinearity owing to the new interaction in the mass range of the mediator greater than 1 MeV. Further, w…
Muonic molecular ions $^6$Li$^{3+}dμ$ and $^7$Li$^{3+}dμ$ are studied numerically. Using the complex coordinate rotation method we found six rotational states (three for each isotope), which are resonant states with the life-time of an order of picoseconds. These molecular systems may be of interest for studying low-energy fusion reactions. A key quantity, $|Ψ(0)|^2$, the wave function squared at the coalescence point of the nuclei is calculated for $S$ states for both isotopes with a precision better than 3\%.
We have investigated energies, magnetic dipole hyperfine structure constants ($A_{hyf}$) and electric dipole (E1) matrix elements of a number of low-lying states of the triply ionized tin (Sn$^{3+}$) by employing relativistic coupled-cluster theory. Contributions from the Breit interaction and lower-order quantum electrodynamics (QED) effects in determination of above quantities are also given explicitly. These higher-order relativistic effects are found to be important for accurate evaluation of energies, while QED contributions are seen to be contributing significantly to the determination o…
For the interactions between a He($2 ^3S$) atom and a He($2 ^3P$) atom for like isotopes, we report perturbation theoretic calculations using accurate variational wave functions in Hylleraas coordinates of the coefficients determining the potential energies at large internuclear separations. We evaluate the coefficient $C_{3}$ of the first order resonant dipole-dipole energy and the van der Waals coefficients $C_{6}$, $C_{8}$, and $C_{10}$ for the second order energies arising from the mutual perturbations of instantaneous electric dipole, quadrupole, and octupole interactions. We also evaluat…
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…
Darwin-Foldy nuclear-size corrections in electronic atoms and nuclear radii are discussed from the nuclear-physics perspective. Interpretation of precise isotope-shift measurements is formalism dependent, and care must be exercised in interpreting these results and those obtained from relativistic electron scattering from nuclei. We strongly advocate that the entire nuclear-charge operator be used in calculating nuclear-size corrections in atoms, rather than relegating portions of it to the non-radiative recoil corrections. A preliminary examination of the intrinsic deuteron radius obtained fr…
