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Y. S. Kozhedub

Publications and source records attributed to Y. S. Kozhedub.

At least 19 recordsLinked to original sources

QED calculations of intra-$L$-shell doubly excited states in Be-like ions

The rigorous QED approach is employed to calculate the energies of the $2p2p\,^3P_{0,1,2}$, $2p2p\,^1D_2$, and $2p2p\,^1S_0$ states of selected Be-like highly charged ions over a wide range of nuclear-charge numbers, $18 \leqslant Z \leqslant 92$. Combined with the previously reported energies of the $2s2p \, ^3P_{0,1,2}$ and $2s2p \, ^1P_1$ states [A. V. Malyshev et al., Phys. Rev. A 110, 062824 (2024)], the obtained results are used to study various intra-$L$-shell transition energies. Strong level mixing, caused by the proximity of states with the same symmetry, is overcome by means of the QED perturbation theory for quasi-degenerate levels. The applied approach merges a rigorous perturbative QED treatment up to the second order with the consideration of electron-electron correlation contributions of the third and higher orders evaluated within the Breit approximation. The higher-order screened QED effects are estimated using the model-QED-operator approach. The nuclear-recoil and nuclear-polarization effects are also taken into account. The obtained predictions represent the most accurate theoretical description of the electronic structure of Be-like ions to date and demonstrate good agreement with available experimental data.

physics.atom-ph↗

A relativistic coupled-cluster treatment of magnetic hyperfine structure of the $X^2Π$ and $A^2Σ^+$ states of OH isotopologues

$\textit{Ab initio}$ calculations of the parallel component of the magnetic dipole hyperfine structure (HFS) constant have been carried out for hydroxyl radical isotopologues ($^{16,17}$OH(D)) over the internuclear distance range $R \in [0.6, 1.8]$ Å. For the ground electronic state $X^2Π$, the HFS functions were evaluated for contributions induced by both oxygen and hydrogen nuclei. In addition, the hydrogen-induced HFS curve was calculated for the excited $A^2Σ^+$ state. The quantum-chemistry study employs a four-component relativistic coupled-cluster (CC) method, including excitations up to the triple level, namely: the contribution of triple-cluster amplitudes was studied both perturbatively (CCSD(T)) and through fully iterative calculations (CCSDT). The resulting oxygen- and hydrogen-induced HFS functions represent the most accurate and reliable theoretical predictions to date exhibiting excellent agreement with semiempirical curve for hydrogen-induced HFS derived from high-resolution spectroscopic data for the lowest vibrational levels ($v\in [0,2]$) of the electronic $X^2Π$ state. Vibrationally averaged $\textit{ab initio}$ values are consistent with experimental values within $1\%$ for all states considered. Furthermore, the internuclear distance range over which the HFS curves are defined has been extended beyond that of previous studies, thereby providing a robust foundation for accurate HFS treatments of higher-lying rovibrational levels of OH isotopologues within both adiabatic and non-adiabatic frameworks.

physics.chem-ph↗

Influence of the nuclear magnetic field on electron-positron pair production in low-energy heavy-nuclei collisions

Total and energy-angle differential probabilities of positrons created in slow collisions of two identical nuclei are calculated within relativistic two-center approach. The time-dependent Dirac equation is solved in the rotating frame using the generalized pseudospectral method in modified prolate spheroidal coordinates. The magnetic interaction induced by the motion of the nuclei is included in the Hamiltonian. The rotational coupling term is also taken into account. Angle-integrated and angle-resolved energy spectra of the emitted positrons are calculated by projecting the propagated wave function onto positive-energy plane-wave states. Our results show that the magnetic interaction leads to a slight increase in the critical internuclear distance and enhances the total positron yield by up to several percent. However, it does not qualitatively alter the energy or angular distributions of emitted positrons. The angular distributions remain nearly isotropic. The characteristic supercritical regime signatures, found in previous works, are preserved.

hep-ph↗

Study of atomic effects on electron spectrum in bound-muon decay process

For the bound-muon decay process, the study of atomic effects on the electron spectrum near its endpoint is performed within the framework of the Fermi effective theory. The analysis takes into account for corrections due to finite-nuclear-size, nuclear-deformation, electron-screening, and vacuum-polarization effects, all of which are incorporated self-consistently into the Dirac equation. Furthermore, the nuclear-recoil correction to the muon binding energy is included. Calculations are carried out for the isotopes of C, Al, and Si, which are of a particular importance for forthcoming experiments aimed at search for the charged-lepton flavor-violating process of muon-to-electron conversion in a nuclear field.

physics.atom-ph↗

The influence of electron-electron interaction on pair production in supercritical collisions of highly charged ions

The effect of electron-electron interaction on positron emission in supercritical collisions of highly charged ions is studied within the monopole approximation using the time-dependent density functional theory and the time-dependent Hartree-Fock-Slater methods. Positron production probabilities and energy spectra are calculated for U-U, U-Cm, and Cm-Cm collision systems, considering both bare nuclei and highly charged ions with partially filled electron shells. The results demonstrate that electron screening substantially reduces positron production and suppresses the characteristic signatures of spontaneous vacuum decay, previously found in collisions of bare nuclei.

hep-ph↗

Three-dimensional calculations of positron creation in supercritical collisions of heavy nuclei

Energy--angle differential and total probabilities of positron creation in slow supercritical collisions of two identical heavy nuclei are calculated beyond the monopole approximation. The time-dependent Dirac equation (TDDE) for positrons is solved using the generalized pseudospectral method in modified prolate spheroidal coordinates, which are well-suited for description of close collisions in two-center quantum systems. In the frame of reference where the quasimolecular axis is fixed, the rotational coupling term is added to the Hamiltonian. Unlike our previous calculations, we do not discard this term and retain it when solving the TDDE. Both three-dimensional angle-resolved and angle-integrated energy distributions of outgoing positrons are obtained. Three-dimensional angle-resolved distributions exhibit a high degree of isotropy. For the collision energies in the interval 6 to 8 MeV/u, the influence of the rotational coupling on the distributions and total positron creation probabilities is quite small.

hep-ph↗

QED calculations of intra-$L$-shell singly excited states in Be-like ions

The \textit{ab initio} approach is used to evaluate the excitation energies of the $2s2p \, ^{2S+1}P_J$ states from the ground state as well as the $2s2p \, ^3P_1 \rightarrow 2s2p \, ^3P_0$ and $2s2p \, ^3P_2 \rightarrow 2s2p \, ^3P_1$ transition energies for selected Be-like highly-charged ions over a wide range: from ${\rm Ar}^{14+}$ to ${\rm U}^{88+}$. The issue of a strong level mixing due to the proximity of states with the same symmetry is addressed by applying the QED perturbation theory for quasidegenerate levels. The employed approach combines a rigorous perturbative QED treatment up to the second order with electron-electron correlation contributions of the third and higher orders calculated in the Breit approximation. The higher-order QED effects are estimated using the model-QED-operator approach. The nuclear-recoil and nuclear-polarization effects are taken into account as well. The performed calculations are accompanied with a thorough analysis of uncertainties due to uncalculated effects. The most accurate theoretical predictions for the excitation and transition energies in Be-like ions are obtained, which, in general, are in perfect agreement with the available experimental data.

physics.atom-ph↗

Orbital collapse and dual states of the $5g$ electrons in superheavy elements

The problem of orbital collapse of the $5g$ and $6f$ electrons in atoms of superheavy elements (SHE) is considered. Previously, the presence of the orbital collapse was established for the $4f$ and $5f$ elements of the periodic table. Because of the large centrifugal term for the $f$ and $g$ electrons, the effective radial potential has two wells, one narrow and deep and the other wide but shallow. Depending on the external parameters, the electron can be either localized in the outer well with low binding energy and large average radius or in the inner one with higher energy and smaller radius. In this work, we demonstrate the existence of the orbital collapse for the $5g$ electrons when changing the total angular momentum $J$ of the atom. We also found that for some SHE elements, two different solutions of the same Dirac-Fock equations may coexist, with the $5g$ electron localized either in the inner or outer well. In both cases, the radial wave functions are nodeless. The problem of the dual-state coexistence is studied by the configuration-interaction method in the Dirac-Fock-Sturm orbital basis as well.

physics.atom-ph↗

Positron supercritical resonances and spontaneous positron creation in slow collisions of heavy nuclei

We present a theoretical and computational study of positron supercritical resonances in systems consisting of two highly-charged bare nuclei. The resonance positions and widths depending on the internuclear separation are calculated with the help of the complex-scaling generalized pseudospectral method in modified prolate spheroidal coordinates. The results are applied to estimate the probability of spontaneous positron creation in slow U$^{92+}$--U$^{92+}$ and Cm$^{96+}$--Cm$^{96+}$ collisions.

hep-ph↗

The ground-state potential and dipole moment of carbon monoxide: contributions from electronic correlation, relativistic effects, QED, adiabatic, and non-adiabatic corrections

The ground X1Σ+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates non-perturbative single, double, and triple cluster amplitudes (CCSDT) in conjunction with a finite-field methodology. The generalized relativistic pseudo-potential model was used for the effective introducing the relativity in all-electron correlation treatment and accounting the quantum-electrodynamics (QED) corrections within the model-QED-operator approach. The diagonal Born-Oppenheimer correction to PEC has been evaluated using the CCSD approach. The sensitivity of resulting PEC and DMC to variations in basis set parameters and regular intramolecular perturbations were considered as well. The present ab initio results are in a reasonable agreement with their most accurate semi-empirical counterparts.

physics.chem-ph↗

Angular and energy distributions of positrons created in subcritical and supercritical slow collisions of heavy nuclei

Positron creation probabilities as well as energy and angular distributions of outgoing positrons in slow collisions of two identical heavy nuclei are obtained within the two-center approach beyond the monopole approximation. The time-dependent Dirac equation for positron wave functions is solved with the help of the generalized pseudospectral method in modified prolate spheroidal coordinates adapted for variable internuclear separation. Depending on the nuclear charge, the results are obtained for both subcritical and supercritical regimes of the positron creation. The signatures of transition to the supercritical regime in the total positron creation probabilities and energy spectra are discussed. The angular distributions of emitted positrons demonstrate a high degree of isotropy.

hep-ph↗

Calculations of the binding-energy differences for highly-charged Ho and Dy ions

The binding-energy differences for $^{163}\mathrm{Ho}^{q+}$ and $^{163}\mathrm{Dy}^{q+}$ ions with ionization degrees $q = 38$, $39$, and $40$ are calculated. The calculations are performed using the large-scale relativistic configuration-interaction and relativistic coupled-clusters methods. The contributions from quantum-electrodynamics, nuclear-recoil, and frequency-dependent Breit-interaction effects are taken into account. The final uncertainty does not exceed $1$ eV. Combining the obtained results with the binding-energy difference for neutral atoms calculated in [Savelyev et al., Phys. Rev. A 105, 012806 (2022)], we get the secondary differences of the ion-atom binding energies. These values can be used to evaluate the amount of energy released in the electron capture process in $^{163}\mathrm{Ho}$ atom (the $Q$ value), provided mass differences of highly charged ions $^{163}\mathrm{Ho}^{q+}$ and $^{163}\mathrm{Dy}^{q+}$ is known from experiment. The $Q$ value is required by experiments on the determination of the absolute scale of the electron neutrino mass by studying the beta-decay process.

physics.atom-ph↗

Ab initio calculations of the $2p_{3/2} \rightarrow 2s$ transition in He-, Li-, and Be-like uranium

The bound-state QED approach is applied to calculations of the $2p_{3/2} \rightarrow 2s$ transition energies in He-, Li-, and Be-like uranium. For U$^{90+}$ and U$^{89+}$, standard perturbation theory for a single level is employed, while the calculations of U$^{88+}$ have required its counterpart for quasidegenerate levels. The utilized approach merges the rigorous QED treatment up to the second order of perturbation theory with the higher-order electron-correlation contributions evaluated within the Breit approximation. The higher-order screened QED effects are estimated by means of the model-QED operator. The nuclear recoil, nuclear polarization, and nuclear deformation effects are taken into account as well. Along with the transition energies, their pairwise differences are calculated. The comprehensive analysis of the uncertainties due to uncalculated effects is carried out, and the most accurate theoretical predictions, which are in perfect agreement with available experimental data, are obtained.

physics.atom-ph↗

Model-QED-operator approach to relativistic calculations of the nuclear recoil effect in many-electron atoms and ions

A model-operator approach to fully relativistic calculations of the nuclear recoil effect on energy levels in many-electron atomic systems is worked out. The one-electron part of the model operator for treating the normal mass shift beyond the Breit approximation is represented by a sum of semilocal and nonlocal potentials. The latter ones are constructed by employing the diagonal and off-diagonal matrix elements rigorously evaluated for hydrogenlike ions to first order in the electron-to-nucleus mass ratio. The specific mass shift beyond the lowest-order relativistic approximation has a form which can be directly employed in calculations. The capabilities of the method are probed by comparison of its predictions with the results of ab initio QED calculations. The proposed operator can be easily incorporated into any relativistic calculation based on the Dirac-Coulomb-Breit Hamiltonian.

physics.atom-ph↗

Ground state of superheavy elements with $120 \leq Z \leq 170$: systematic study of the electron-correlation, Breit, and QED effects

For superheavy elements with atomic numbers $120\leq Z \leq 170$, the concept of the ground-state configuration is being reexamined. To this end, relativistic calculations of the electronic structure of the low-lying levels are carried out by means of the Dirac-Fock and configuration-interaction methods.The magnetic and retardation parts of the Breit interaction as well as the QED effects are taken into account. The influence of the relativistic, QED, and electron-electron correlation effects on the determination of the ground-state is analyzed.

physics.atom-ph↗

Precise determination of the 2s22p5-2s2p6 transition energy in fluorine-like nickel utilizing a low-lying dielectronic resonance

High precision spectroscopy of the low-lying dielectronic resonances in fluorine-like nickel ions were determined by employing the merged electron-ion beam at the heavy-ion storage ring CSRm. The measured dielectronic resonances are identified by comparing with the most recent relativistic calculation utilizing the FAC code. The first resonance at about 86 meV due to the dielectronic recombination via (2s2p6[2S1/2]6s)J=1 intermediate state was recognized. The experimental determination of the resonance position at 86 meV reaches an uncertainty of 4 meV, which allows precise determination of the 2s22p5[2P3/2] - 2s2p6[2S1/2] transition energy. The Rydberg binding energy of the 6s electron in the (2s2p6[2S1/2]6s)J=1 state is calculated by the multi-configurational Dirac-HartreeFock and stabilization methods. The determined transition energies are 149.056(4)exp(10)theo and 149.032(4)exp(6)theo, respectively. Moreover, the transition energy has also been calculated by fully relativistic and ab initio approaches. Individual theoretical contributions are evaluated by employing the core-Hartree and Kohn-Sham screening potentials, respectively. High-order QED and correlation effects contribute prominently to the total transition energy. The present DR precision spectroscopy study at the CSRm paves the way for future precision measurements of atomic energy levels with heavier highly charged ions.

physics.atom-ph↗

Ionization potentials and electron affinities of Rg, Cn, Nh, and Fl superheavy elements

The successive ionization potentials (IPs) and electron affinities (EAs) for superheavy elements with $111 \leq Z \leq 114$, namely, Rg, Cn, Nh, and Fl are reexamined using the relativistic Fock-space coupled-cluster method with nonperturbative single (S), double (D), and triple (T) cluster amplitudes (FS-CCSDT). For the most of considered quantities, the triple-amplitude contributions turn out to be important. The Breit and frequency-dependent Breit corrections are evaluated by means of the configuration-interaction method. The quantum-electrodynamics corrections to the IPs and EAs are taken into account within the model-QED-operator approach. The obtained results are within 0.10 eV uncertainty.

physics.atom-ph↗

Single and double $K$-shell vacancy production in slow Xe$^\textrm{54+,53+}$-Xe collisions

We present an experimental and theoretical study of symmetric $\textrm{Xe}^{54+}+\textrm{Xe}$ collisions at 50, 30, and 15 MeV/u, corresponding to strong perturbations with $v_K/v_\text{p}$ = 1.20, 1.55, and 2.20, respectively ($v_K$: classical $K$-shell orbital velocity, $v_\text{p}$: projectile velocity), as well as $\textrm{Xe}^{53+}+\textrm{Xe}$ collisions at 15 MeV/u. For each of these systems, x-ray spectra were measured under a forward angle of $35^\circ$ with respect to the projectile beam. Target satellite and hypersatellite radiation, $Kα_{2,1}^\mathrm{s}$ and $Kα_{2,1}^\mathrm{hs}$, respectively, were analyzed and used to derive cross section ratios for double-to-single target $K$-shell vacancy production. We compare our experimental results to relativistic time-dependent two-center calculations.

physics.atom-ph↗