This code, which is now organized as a suite of programs, provides a powerful platform today to generate and evaluate atomic data for open-shell atoms, including level energies and energy shifts, transition probabilities, Auger parameters as well as a variety of excitation, ionization and recombination amplitudes and cross sections.
Today, relativistic calculations are known to provide a very successful means in the study of open-shell atoms and ions.
In the future, these features may facilitate the treatment of atomic systems in order to obtain a deeper insight into the coupling of open-shell atoms and ions.
Multiple scattering contributions from the outer-shell atoms of a histidine-imidazole rings are observed at ~ 3 and 4 Å for Zn II)- and Co II -loaded ArgE suggesting at least one histidine ligand at eaCo II -loadeding site.
Inclusion of multiple-scattering contributions from the outer-shell atoms of a histidine-imidazole ring resulted in reasonable Debye Waller factors for these contributions and a slight reduction in the goodness-of-fit value (f′).
Matrix elements of physical operators are required when the accurate theoretical determination of atomic energy levels, orbitals and radiative transition data need to be obtained for open-shell atoms and ions.
Refinement of structural parameters included distances (R), coordination numbers (N), and Debye Waller factors (2σ) and included multiple scattering contributions from outer-shell atoms of imidazole rings and from linear CO groups.
Many electronically closed-shell atoms (He, Kr and Xe) and molecules (e.g., H2, N2, CO, CO2, N2O, CH4) prefer hollow adsorption sites; for a certain range of coverage and temperature the adsorbate prefers the commensurate 3 × 3 phase in which one third of all hollow sites are occupied [1,2].
However, the three times denser 1 × 1 phase (coverage x = 3), with all hollow sites occupied, does not form because the distance between adsorbate molecules would be 4.26 Å/ 3 = 2.46 Å, significantly less than the size of any closed-shell atom or molecule.
This is referred to "beat pattern", a finger-printing feature for Ni Al LDH [44], resulting from complex interference scattering between single scattering paths of first shell O atoms and second shell metal (Me) and Al atoms in a series of multiple scattering paths [44].
Two obvious peaks (Fig. 5b) occur at ~ 1.6 and ~ 2.4 Å and result from the backscattering of first shell O atoms and second shell Me (Zn, Ni, and Al) atoms, respectively.
