Atoms, Volume 10, Issue 3 (September 2022) – 29 articles

Hydrogen atoms, being subjected to a strong magnetic field, exhibit an additional, delocalized potential well at almost a microscopic distance from the nucleus. We studied the influence of the delocalized states of hydrogen atoms on the number of observable hydrogen lines in strongly magnetized plasmas. We show that, for sufficiently large values of the pseudomomentum K (K being the integral of the motion controlling the separation of the center of mass and the relative motions), this effect dominates other factors potentially influencing the number of observable hydrogen lines in strongly magnetized plasmas. We provide examples for plasma parameters relevant to edge plasmas of contemporary and future tokamaks, as well as for DA white dwarfs. We demonstrate that our results open up an avenue for the experimental determination of the pseudomomentum K. This is the first proposed method for the experimental determination of the pseudomomentum—to the best of our knowledge. Full article

Direct detection of gravitational waves (GWs) on 17 August 2017, propagating from a binary neutron star merger, or a “kilonova”, opened the era of multimessenger astronomy. The ejected material from neutron star mergers, or “kilonova”, is a good candidate for optical and near infrared follow-up observations after the detection of GWs. The kilonova from the ejecta of GW1780817 provided the first evidence for the astrophysical site of the synthesis of heavy nuclei through the rapid neutron capture process or r-process. Since properties of the emission are largely affected by opacities of the ejected material, enhancements in the available r-process data is important for neutron star merger modeling. However, given the complexity of the electronic structure of these heavy elements, considerable efforts are still needed to converge to a reliable set of atomic structure data. The aim of this work is to alleviate this situation for low charge state elements in the Os-like isoelectronic sequence. In this regard, the general-purpose relativistic atomic structure packages (GRASP${}^0$ and GRASP2K) were used to obtain energy levels and transition probabilities (E1 and M1). We provide line lists and expansion opacities for a range of r-process elements. We focus here on the Os isoelectronic sequence (Os I, Ir II, Pt III, Au IV, Hg V). The results are benchmarked against existing experimental data and prior calculations, and predictions of emission spectra relevant to kilonovae are provided. Fine-structure (M1) lines in the infrared potentially observable by the James Webb Space Telescope are highlighted. Full article

This paper presents an analysis of data on the cross sections of elastic and inelastic collisions of electrons with noble gases, alkali and other atoms. For the selected sets of experimental and theoretical data, optimal analytical formulas are found, and approximation coefficients are calculated. The obtained semi-empirical formulas reproduce the values of the transport (diffusion), excitation and ionization cross sections for noble gases. Much attention is paid to the ionization cross sections of metal atoms, which are often present as an impurity in gas-discharge plasma. The approximation formulas reproduce the values of the ionization cross sections for hydrogen, metal and other elements in a wide range of energies with accurate orders of errors of the available theoretical and experimental data. For some elements with a two-hump plot of the dependence of the ionization cross section on the collision energy, it is proposed to use a two-term formula that takes into account ionization from both external and internal shells. Full article

In this manuscript, we present our calculations of detailed electron-impact single ionization cross-sections for tungsten ions, spanning charge states W${}^{38+}$− W${}^{45+}$. The level-to-level distorted-wave method implemented in the flexible atomic code (FAC) was used for calculation. Comparison between the present level-to-level distorted wave treatment and previous configuration-averaged calculations has been performed for the W${}^{45+}$ ion, and we explore the possible reason for the difference observed between two calculations. We demonstrate the importance of radiative damping on the total electron-impact ionization cross-section for the W${}^{43+}$ ion. Present calculations provide missing cross-sections for W${}^{38+}$− W${}^{45+}$. The data obtained are expected to be useful for modeling plasmas for fusion applications, especially for the ITER community. Full article

The present manuscript explores a spectroscopic technique to select turmeric powder, free from impurities, and has compounds of medicinal importance among the tainted and natural turmeric. Six Curcuma longa (turmeric powder) samples, named S1, S2, S3, S4, S5, and S6, were analyzed to discriminate between tainted and natural turmeric using the LIBS and multivariate technique. Other techniques such as UV–Vis, FTIR, and EDX are also used to ascertain the elements/compounds showing the medicinal properties of C. longa. Spectral lines of carbon, sodium, potassium, magnesium, calcium, iron, strontium, barium, and electronic bands of CN molecules were observed in the LIBS spectra of turmeric samples. Spectral signatures of toxic elements such as lead and chromium are also observed in the LIBS spectra of all samples except S6. Adulteration of metanil yellow, a toxic azo dye, is used to increase the appearance of curcumin when the actual curcumin content is low. The presence of spectral lines of lead and chromium in the LIBS spectra of S1 to S5 suggested that it may be adulterated with lead chromate which is used for coloring turmeric. Further, the presence of sulfur in EDX analysis of sample S5 indicates that it may also have been adulterated with metanil (C₁₈H₁₄N₃NaO₃S). The concentration of samples’ constituents was evaluated using CF-LIBS, and EDX was used to verify the results obtained by CF-LIBS. The principal component analysis applied to the LIBS data of the turmeric samples has been used for instant discrimination between the sample based on their constituents. We also analyzed antioxidant activity and total phenolic and flavonoid content of different turmeric samples and found a negative Pearson correlation with heavy metals. The presence of curcumin in turmeric is confirmed using LIBS and UV–Vis, which have medicinal properties. Full article

Charge-exchange cross sections in Be⁴⁺ + H(1s) collisions are calculated using the three-body classical trajectory Monte Carlo method (CTMC) and the quasi-classical trajectory Monte Carlo method of Kirschbaum and Wilets (QCTMC) for impact energies between 10 keV/amu and 300 keV/amu. We present charge-exchange cross sections in the projectile n = 2 and nl = 2s, 2p states. Our results are compared with the previous quantum-mechanical approaches. We found that the QCTMC model is a powerful classical model to describe the state-selective charge-exchange cross sections at lower impact energies and the QCTMC results are in good agreement with previous observations. Full article

Amusia and Kheifets in 1984 introduced a Green’s function formalism to describe the effect of many-electron correlation on the ionization spectra of atoms. Here, we exploit this formalism to model the shake-off (SO) process, leading to the non-sequential single-photon two-electron ionization (double photoionization—DPI) of closed-shell atomic targets. We separate the SO process from another knock-out (KO) mechanism of DPI and show the SO prevalence away from the DPI threshold. We use this kinematic regime to validate our model by making a comparison with more elaborate techniques, such as convergent and time-dependent close coupling. We also use our model to evaluate the attosecond time delay associated with the SO process. Typically, the SO is very fast, taking only a few attoseconds to complete. However, it can take much longer in the DPI of strongly correlated systems, such as the H${}^{-}$ ion as well as the subvalent shells of the Ar and Xe atoms and Cl${}^{-}$ ion. Full article

In light of the immense interest in understanding the impact of an electron on atoms in the low-energy scattering phenomena observed in laboratories and astrophysical processes, we propose an approach to construct potentials using relativistic coupled-cluster (RCC) theory for the determination of electron-atom (e-A) elastic scattering cross-sections (eSCs). The net potential of an electron, scattered elastically by an atom, is conveniently expressed as the sum of the static ($V_{st}$) and exchange ($V_{ex}$) potentials due to interactions of the scattered electron with the electrons of the atom and potentials due to polarization effects ($V_{pol}$) on the scattered electron by the atomic electrons. The $V_{st}$ and $V_{ex}$ potentials for the e-A eSC problems can be constructed with a knowledge of the electron density function of the atom, while the $V_{pol}$ potential can be obtained using the polarizabilities of the atom. In this paper, we present the electron densities and electric polarizabilties of Be, Mg, Ne and Ar atoms using two variants of the RCC method. Using these quantities, we construct potentials for e-A eSC problems. To obtain $V_{pol}$ accurately, we evaluate the second- and third-order electric dipole and quadrupole polarizabilities using a linear response approach. Full article

Research on superheavy elements enables probing the limits of nuclear existence and provides a fertile ground to advance our understanding of the atom’s structure. However, experimental access to these atomic species is very challenging and often requires the development of new technologies and experimental techniques optimized for the study of a single atomic species. The Laser Resonance Chromatography (LRC) technique was recently conceived to enable atomic structure investigations in the region of the superheavy elements. Here, we give an update on the experimental progress and simulation results. Full article

We calculate double-differential cross sections of ultrasoft X-ray bremsstrahlung in electron scattering by Ar, Kr, and Xe atoms in the soft-photon approximation. The calculations are done for the isochromatic spectra (i.e., dependence on the electron energy at a fixed photon energy of 165 and 177 eV). The results are consistent with the absolute values of the differential cross sections measured by Gnatchenko et al. (Phys. Rev. A 80, 022707 (2009)) for the above-mentioned photon energies. For low electron energies, our theoretical isochromatic spectra are in quantitative agreement with the experimental data for Ar. For Kr, the agreement is qualitative while agreement with the Xe data is poor. Full article

Theoretical investigation of the scattering of electrons and positrons from the plasma etching gas trifluoroiodomethane (CF${}_3$I) is presented in the present work. The investigation is carried out by taking into account the screening correction arising from a semiclassical analysis of atomic geometrical overlapping of the scattering cross-sections calculated in the independent atom approximation. The scattering system e${}^{\pm }$-CF${}_3$I is studied through the calculations of the observable quantities, namely, absolute differential, Sherman function, total elastic and inelastic, momentum transfer, viscosity, ionization and total cross sections over the energy range 1 eV–1 MeV. Energy dependency of the differential cross section and Sherman function are also picturized in this work. A comparative study is carried out between scattering observables for electron impact with those for positron impact to get a better understanding of the interaction and dynamics of the collision process. The corresponding scattering quantities of the constituent atoms are calculated employing a complex optical model potential by solving the Dirac relativistic wave equations in the framework of partial wave analysis. The comparison of our results with the available experimental and theoretical data shows a reasonable agreement. Full article

We extend a previously developed model for the Stark resonances of the water molecule. The method employs a partial-wave expansion of the single-particle orbitals using spherical harmonics. To find the resonance positions and decay rates, we use the exterior complex scaling approach which involves the analytic continuation of the radial variable into the complex plane and yields a non-hermitian Hamiltonian matrix. The real part of the eigenvalues provides the resonance positions (and thus the Stark shifts), while the imaginary parts $\mathrm{-}\mathrm{\Gamma }\mathrm{/}\mathrm{2}$ are related to the decay rates $\mathrm{\Gamma }$, i.e., the full-widths at half-maximum of the Breit–Wigner resonances. We focus on the three outermost (valence) orbitals, as they dominate the ionization process. We find that for forces directed along the three Cartesian co-ordinates, the fastest ionizing orbital always displays a non-monotonic Stark shift. For the case of fields along the molecular axis we show results as a function of the number of spherical harmonics included (${\ell }_{max}=3,4$). Comparison is made with total molecule resonance parameters from the literature obtained with Hartree–Fock and coupled cluster methods. Full article

We briefly review some recent advances in the field of nonlinear dynamics of atomic clouds in magneto-optical traps. A hydrodynamical model in a three-dimensional geometry is applied and analyzed using a variational approach. A Lagrangian density is proposed in the case where thermal and multiple scattering effects are both relevant, where the confinement damping and harmonic potential are both included. For generality, a general polytropic equation of state is assumed. After adopting a Gaussian profile for the fluid density and appropriate spatial dependencies of the scalar potential and potential fluid velocity field, a set of ordinary differential equations is derived. These equations are applied to compare cylindrical and spherical geometry approximations. The results are restricted to potential flows. Full article

This article reports on the scattering of unpolarized and spin polarized electrons and positrons from ${}_{28}$Ni${}^{58},{}_{29}$Cu${}^{63},{}_{46}$Pd${}^{108}$, and ${}_{78}$Pt${}^{196}$, covering light to heavy precious metal targets. To cover the wide energy domain of 1 eV $\le E_i\le 300$ MeV, Dirac partial-wave phase-shift analysis is employed, using a complex optical potential for $E_i\le 1$ MeV and a potential derived from the nuclear charge distribution for $E_i>1$ MeV. Results are presented for the differential and integral cross-sections, including elastic, momentum transfer, and viscosity cross-sections. In addition, the inelastic, ionization, and total (elastic + inelastic) cross-section results are provided, together with mean free path estimates. Moreover, the polarization correlations $S,T$, and U, which are sensitive to phase-dependent interference effects, are considered. Scaling laws with respect to collision energy, scattering angle, and nuclear charge number at ultrahigh energies are derived using the equivalence between elastic scattering and tip bremsstrahlung emission. In addition, a systematic analysis of the critical minima in the differential cross-section and the corresponding total polarization points in the Sherman function S is carried out. A comparison with existing experimental data and other theoretical findings is made in order to test the merit of the present approach in explaining details of the measurements. Full article

We study the time degradation of quantum information stored in a quantum memory device under a dissipative environment in a parameter range which is experimentally relevant. The quantum memory under consideration is comprised of an optomechanical system with additional Kerr nonlinearity in the optical mode and an anharmonic mechanical oscillator with quadratic nonlinearity. Time degradation is monitored, both in terms of loss of coherence, which is analyzed with the help of Wigner functions, as well as in terms of loss of amplitude of the original state, studied as a function of time. While our time trajectories explore the degree to which the stored information degrades depending upon the variation in values of various parameters involved, we suggest a set of parameters for which the original information can be retrieved without degradation. We identify a very interesting situation where the role played by the nonlinearity is insignificant, and the system behaves as if the information is stored in a linear medium. For this case, the information retrieval is independent of the coherence revival time and can be retrieved at any instant during the time evolution. Full article

The theory of one-photon ionization and two-photon above-threshold ionization is formulated for applications to heavy atoms in attosecond science by using Dirac–Fock formalism. A direct comparison of Wigner–Smith–Eisenbud delays for photoionization is made with delays from the Reconstruction of Attosecond Beating By Interference of Two-photon Transitions (RABBIT) method. Photoionization by an attosecond pulse train, consisting of monochromatic fields in the extreme ultraviolet range, is computed with many-body effects at the level of the relativistic random phase approximation (RRPA). Subsequent absorption and emission processes of infrared laser photons in RABBIT are evaluated by using static ionic potentials as well as asymptotic properties of relativistic Coulomb functions. As expected, light elements, such as argon, show negligible relativistic effects, whereas heavier elements, such a krypton and xenon, exhibit delays that depend on the fine-structure of the ionic target. The relativistic effects are notably close to ionization thresholds and Cooper minima with differences in fine-structure delays predicted to be as large as tens of attoseconds. The separability of relativistic RABBIT delays into a Wigner–Smith–Eisenbud delay and a universal continuum–continuum delay is studied with reasonable separability found for photoelectrons emitted along the laser polarization axis in agreement with prior non-relativistic results. Full article

We briefly review recent applications of the Regge pole analysis to low-energy 0.0 ≤ E ≤ 10.0 eV electron elastic collisions with large multi-electron atoms and fullerene molecules. We then conclude with a demonstration of the sensitivity of the Regge pole-calculated Ramsauer–Townsend minima and shape resonances to the electronic structure and dynamics of the Bk and Cf actinide atoms, and their first time ever use as novel and rigorous validation of the recent experimental observation that identified Cf as a transitional element in the actinide series. Full article

The relativistic convergent close-coupling method is applied to calculate cross sections for electron scattering from atomic tin. We present integrated and momentum-transfer cross sections for elastic scattering from the ground and the first four excited states of tin for projectile energies ranging from 0.1 to 500 eV. Integrated and selected differential cross sections are presented for excitation to the $5p^2$, $5p6s$, $5p5d$ and $5p6p$ manifolds from the ground state. The total ionisation cross sections are calculated from the ground and the first four excited states, accounting for the direct ionisation of the $5p$ valence shell and the closed $5s$ shell and the indirect contributions from the excitation–autoionisation. The presented results are compared with previous theoretical predictions and an experiment where available. For the total ionisation cross sections, we find good agreement with the experiment and other theories, while for excitation cross sections, the agreement is mixed. Full article

Time delay in electron scattering depends on both the scattering angle $\theta$ and scattered electron energy E. A study on the angular time delay of e-C₆₀ elastic scattering was carried out in the present work. We employed the annular square well (ASW) potential to simulate the C₆₀ environment. The contribution from different partial waves to the total angular time delay profile was examined in detail. The investigation was performed for both resonant and non-resonant energies, and salient characteristics in the time delay profile for each case were studied. Full article

We describe a method of producing long-lived multiply excited spin polarized atoms or ions, the decay of which is strongly delayed or even blocked by intra-ionic magnetic stabilization. Special configurations with huge internal magnetic fields capture only spin polarized electrons in collisions with spin aligned atomic hydrogen gas targets. It is expected that the spin aligned configuration yields an extremely high internal magnetic field which will effectively block spin flip transitions. By this the lifetime of inner shell vacancies is expected to strongly increase. Full article

Fullerenes, such as C₆₀, are ideal systems to investigate energy redistribution following substantial excitation. Ultra-short and ultra-intense free electron lasers (FELs) have allowed molecular research in a new photon energy regime. FELs have allowed the study of the response of fullerenes to X-rays, which includes femtosecond multi-photon processes, as well as time-resolved ionization and fragmentation dynamics. This perspective: (1) provides a general introduction relevant to C₆₀ research using photon sources, (2) reports on two specific X-ray FEL-based photoionization investigations of C₆₀, at two different FEL fluences, one static and one time-resolved, and (3) offers a brief analysis and recommendations for future research. Full article

The electron impact partial ionization cross-sections of molecules such as methane, water and nitromethane are computed using a modified form of the binary encounter Bethe (BEB) formula. The modified form of the BEB model works on rescaling the molecular binding energies of the orbitals and the scaling of cross-sections using the electron ionization mass spectrometry data. The computed partial ionization cross-sections are consistent with the recommended data and are better than several experimental and theoretical results. The summed partial ionization cross-sections of different fragments also agree with the total ionization cross-sections obtained from BEB and the experimental data. This work highlights the utility of mass spectrometry in the modeling and interpretation of the ionization cross-section data. The limitations and the advantages of the modified form of the BEB model are also discussed. Full article

Satellite excitations and final state configuration interactions appear due to the many-electron correlations and result in a photoelectron spectrum complex final state structure instead of single lines corresponding to one-hole states. In the present work, both processes are considered in a framework of the many-body perturbation theory, and two techniques, namely the spectral function and CI (configuration interaction) methods are considered. It is shown that for the calculation of satellite lineshapes and low-energy Auger decay, the spectral function method is more appropriate, but in the case of strong final state interactions, the methods of solution of Dyson equation or secular matrix are superior. The results obtained for satellites and low energy Auger decay in the Ne 1s, Ne 2p photoelectron spectra, the Co 3s, and the Th 5p photoelectron spectra are in agreement with the experimental data. Full article

Light shift in a state due to the applied laser in an atomic system vanishes at tune-out wavelengths (${\lambda }_T$s). Similarly, differential light shift in a transition vanishes at the magic wavelengths (${\lambda }_{magic}$s). In many of the earlier studies, values of the electric dipole (E1) matrix elements were inferred precisely by combining measurements and calculations of ${\lambda }_{magic}$. Similarly, the ${\lambda }_T$ values of an atomic state can be used to infer the E1 matrix element, as it involves dynamic electric dipole ($\alpha$) values of only one state whereas the ${\lambda }_{magic}$ values require evaluation of $\alpha$ values for two states. However, both the ${\lambda }_{magic}$ and ${\lambda }_T$ values depend on angular momenta and their magnetic components (M) of states. Here, we report the ${\lambda }_{magic}$ and ${\lambda }_T$ values of many $S_{1/2}$ and $D_{3/2,5/2}$ states, and transitions among these states of the Mg${}^{+}$, Ca${}^{+}$, Sr${}^{+}$ and Ba${}^{+}$ ions that are independent of M values. It is possible to infer a large number of E1 matrix elements of the above ions accurately by measuring these values and combining with our calculations. Full article

Approximation methods are unavoidable in solving a many-electron problem. One of the most successful approximations is the random-phase approximation (RPA). Miron Amusia showed that it can be used successfully to describe atomic photoionization processes of many-electron atomic systems. In this article, the historical reasons behind the term “random-phase approximation” are revisited. A brief introduction to the relativistic RPA (RRPA) developed by Walter Johnson and colleagues is provided and some of its illustrative applications are presented. Full article

The strong-field approximation (SFA) has been widely applied in the literature to model the ionization of atoms and molecules by intense laser pulses. A recent re-formulation of the SFA in terms of partial waves and spherical tensor operators helped adopt this approach to account for realistic atomic potentials and pulses of different shape and time structure. This re-formulation also enables one to overcome certain limitations of the original SFA formulation with regard to the representation of the initial-bound and final-continuum wave functions of the emitted electrons. We here show within the framework of Jac, the Jena Atomic Calculator, how the direct SFA ionization amplitude can be readily generated and utilized in order to compute above-threshold ionization (ATI) distributions for many-electron targets and laser pulses of given frequency, intensity, polarization, pulse duration and carrier–envelope phase. Examples are shown for selected ATI energy, angular as well as momentum distributions in the strong-field ionization of atomic krypton. We also briefly discuss how this approach can be extended to incorporate rescattering and high-harmonic processes into the SFA amplitudes. Full article

Since total cross section measurements for electron scattering by Zn and Cd performed in the 1970s, the existence of p-wave shape resonances below 1 eV are well established in the literature. It was suggested that a second d-wave shape resonance could exist in both systems at an energy slightly higher than the one recorded for the p-wave but still below the inelastic threshold. We report elastic scattering calculations for electron collisions with Zn and Cd atoms below 4 eV using a semiempirical approach, as well the scattering length for both targets. Our results show that, indeed, the d-wave shape resonance is found in Zn but absent in Cd. In fact, our cross sections and the few other ones available for this energy range are in discrepancy with the available experimental total cross sections for Cd. Full article

We experimentally investigated the quasifree mechanism (QFM) in one-photon double ionization of He and H${}_2$ at 800 eV photon energy and circular polarization with a COLTRIMS reaction microscope. Our work provides new insight into this elusive photoionization mechanism that was predicted by Miron Amusia more than four decades ago. We found the distinct four-fold symmetry in the angular emission pattern of QFM electrons from H${}_2$ double ionization that has previously only been observed for He. Furthermore, we provide experimental evidence that the photon momentum is not imparted onto the center of mass in quasifree photoionization, which is in contrast to the situation in single ionization and in double ionization mediated by the shake-off and knock-out mechanisms. This finding is substantiated by numerical results obtained by solving the system’s full-dimensional time-dependent Schrödinger equation beyond the dipole approximation. Full article

This review considers the topological fermion condensation quantum phase transition (FCQPT) that leads to flat bands and allows the elucidation of the special behavior of heavy-fermion (HF) metals that is not exhibited by common metals described within the framework of the Landau Fermi liquid (LFL) theory. We bring together theoretical consideration within the framework of the fermion condensation theory based on the FCQPT with experimental data collected on HF metals. We show that very different HF metals demonstrate universal behavior induced by the FCQPT and demonstrate that Fermi systems near the FCQPT are controlled by the Fermi quasiparticles with the effective mass $M^{*}$ strongly depending on temperature T, magnetic field B, pressure P, etc. Within the framework of our analysis, the experimental data regarding the thermodynamic, transport and relaxation properties of HF metal are naturally described. Based on the theory, we explain a number of experimental data and show that the considered HF metals exhibit peculiar properties such as: (1) the universal $T/B$ scaling behavior; (2) the linear dependence of the resistivity on T, $\rho \left(T\right)\propto A_{1}T$ (with $A_1$ is a temperature-independent coefficient), and the negative magnetoresistance; (3) asymmetrical dependence of the tunneling differential conductivity (resistivity) on the bias voltage; (4) in the case of a flat band, the superconducting critical temperature $T_c\propto g$ with g being the coupling constant, while the $M^{*}$ becomes finite; (5) we show that the so called Planckian limit exhibited by HF metals with $\rho \left(T\right)\propto T$ is defined by the presence of flat bands. Full article