In multiconfiguration Dirac–Hartree–Fock (MCDHF) calculations, there is a strong coupling between the localization of the orbital set and the configuration state function (CSF) expansion used to determine it. Furthermore, it is well known that an orbital set resulting from calculations, including CSFs describing core–core correlation and other effects, which aims to lower the weighted energies of a number of targeted states as much as possible, may be inadequate for building CSFs that account for correlation effects that are energetically unimportant but decisive for computed properties, e.g., hyperfine structures or transition rates. This inadequacy can be traced in irregular or oscillating convergence patterns of the computed properties as functions of the increasing orbital set. In order to alleviate the above problems, we propose a procedure in which the orbital set is obtained by merging several separately optimized, and mutually non-orthogonal, orbital sets. This computational strategy preserves the advantages of capturing electron correlation on the total energy through the variational MCDHF method and allows to target efficiently the correlation effects on the considered property. The orbital sets that are merged are successively orthogonalized against each other to retain orthonormality. The merged orbital set is used to build CSFs that efficiently lower the energy and also adequately account for the correlation effects that are important for the property. We apply the procedure to compute the hyperfine structure constants for the 1s22s2S1/2 and 1s22p2P1/2,3/2o states in 7Li and show that it leads to considerably improved convergence patterns with respect to the increasing orbital set compared to standard calculations based on a single orbital set, energy-optimized in the variational procedure. The perspectives of the new procedure are discussed in a broader context in the summary.

We present an experimental study on the double K-shell ionization of argon in single collisions with the Xe54+ ion at 197 MeV/u. The X-ray spectra of multi-ionized argon are measured at the observation angles of 90° and 145° with respect to the projectile beam. The target K X-ray satellite and hypersatellite lines are analyzed with a fitting model and the cross-section ratio of double to single K-shell ionization is derived. The experimental results are compared to the relativistic time-dependent, two-center calculations, and a reasonable agreement is reached.

A program library for computing pure spin-angular coefficients for any one- and scalar two-particle operators is presented. The method used is based on the combination of the second quantization and quasi-spin techniques with the angular momentum theory and the method of irreducible tensorial sets. A relativistic approach is assumed. This program library is integrated in the General Relativistic Atomic Structure Package but it can be implemented in other program packages, too.

Closed analytical formulas are derived for the differential and total cross sections of the non-relativistic photoelectric effect in the three main classes of few-electron atomic systems: (a) neutral atoms and positively charged atomic ions which contain more than one bound electron, (b) negatively charged atomic ions, and (c) one-electron atoms and ions. Our procedure developed in this study is a combination of QED methods and results of the density functional theory obtained for atoms and ions. In all these systems the photoelectric effect is considered as photodetachment of the outer-most electron and our analysis is based on the results of density functional theory obtained for the electron density (radial) distribution in these atomic systems. Analytical formulas (similar to ours) for the differential and total cross sections of photoelectric effect for atomic systems from classes (a) and (b) contribute to our understanding of these systems and have not appeared in the literature, to the best of our knowledge.

Text Correction [...]

The L-subshell ionization cross sections and total L–X-ray production cross sections for the Ag atom by the electron impact near the ionization threshold were calculated with a classical-trajectory Monte Carlo method. The results were compared with experimental data, quantum mechanical calculations, and the cross sections by positron impact. It was demonstrated that the classical treatments are useful for electron–atom collisions at energies higher than about six times the binding energies of target electrons but overestimate L-shell ionization and L–X-ray production cross sections at low energies near the threshold. Possible reasons for this discrepancy are discussed.

The ionization data of a neutral molecule are crucial to model the energy deposition and dissociative ionization process. We study theoretically the electron impact ionization process and report on the dissociative ionization cross sections of the tungsten hexafluoride cations invoking the modified-binary-encounter-Bethe model. In this model, the binary-encounter-Bethe model is modified by applying the transformation to the binding energies of the molecular orbitals and then normalizing the partial ionization cross sections of the cations using the branching ratios. The normalization is performed at a particular energy and ensures that the branching ratios of different fragments are summed to unity. The model yielded satisfactory results for both the singly and doubly ionized ions. The approach validates the results of Basner et al. The advantages and limitations of this model are also discussed. This work corroborates the importance of mass spectrometry data in the proper understanding of the ionization process.

Electron ionization of a genetically important nucleobase, adenine, was investigated from threshold to 500 eV using crossed electron beam–effusive molecular beam geometry and time-of-flight mass spectrometry. We measured the complete set of absolute partial cross sections for adenine using the relative flow technique (RFT) up to an electron energy of 500 eV. Normalization to absolute values was performed using electron ionization cross sections for argon and the vapor pressure data of adenine. The total cross sections obtained by summing the partial cross sections were compared with the existing theoretical and experimental data. The appearance energies of various fragment ions were also measured and compared with the reported data. The prominence of ions with mass (HCN)n+ (n = 1 to 5) indicated a possible pathway to form adenine in the interstellar medium through aggregation of HCN units. Analysis of the partial cross sections for various groups of fragment ions as a function of electron energy was found to give insights into their composition.

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.

This article reports on the scattering of unpolarized and spin polarized electrons and positrons from 28Ni58,29Cu63,46Pd108, and 78Pt196, covering light to heavy precious metal targets. To cover the wide energy domain of 1 eV ≤Ei≤300 MeV, Dirac partial-wave phase-shift analysis is employed, using a complex optical potential for Ei≤1 MeV and a potential derived from the nuclear charge distribution for Ei>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.