Multiconfiguration Dirac-Hartree-Fock energy levels and transition probabilities for W xxxviii

Abstract

Energies, lifetimes, and wave-function compositions have been computed for all levels of 4p 6 4d, 4p 6 4f, and 4p 5 4d 2 using single and double excitations from a multireference set (SD-MR) to generate expansions for the multiconfiguration Dirac-Hartree-Fock (MCDHF) approximation. An extended version of the general relativistic atomic structure package, GRASP2K, was used to deal with configuration state functions with as many as six open shells and with configurations containing as many as three f electrons. E1, E2, M1 transition probabilities are reported for transitions between the levels as supplemental material. Results are compared with other theory and with experiment, when available.

Structure of high-resolution Kβ1,3 x-ray emission spectra for the elements from Ca to Ge

“…Theoretical predictions of the shape of the Kβ 1,3 x-ray diagram and satellite lines have been performed using the multiconfiguration Dirac-Fock (MCDF) method, which is the primary theoretical tool applied in atomic physics. Thanks to the ease of performing large-scale calculations, it is even possible to include electron correlations [22][23][24][25][26][27][28][29] to a large extent. The MCDF method allows for the determination of many of the significant atomic parameters, such as the structure of the energy levels and the level widths corresponding to the studied transitions.…”

“…The MCDF method is described in detail in many papers [22][23][24][25][26][27][28][29]. The approximate relativistic Hamiltonian for an Nelectron atom is taken in the form…”

GRASP Manual for Users

“…To get the energy spectra with unique labels, we use the unique option in the jj2lsj program. The program uses the algorithm described in [26,40,41]: for a given set of wave functions for the same J and parity, the CSF with the largest expansion coefficient is used as the label for the function containing this largest component. Once a label is assigned, the corresponding CSF is removed from consideration in the determination of the next label.…”

$^{93m}$Mo Isomer Depletion via Nuclear Excitation by Electron Capture: Energy Released for Different Atomic Subshells as Benchmarks for a Beam-based Scenario Approach

“…Extensive high-precision calculations have been carried out using the relativistic multiconfiguration Dirac-Fock (MCDF) method. The MCDF method was mainly developed by Grant and co-workers [14,15] and was de-scribed in many articles [14][15][16][17][18][19]. The Hamiltonian for an N -electron system can be expressed as…”