2022/01/17 by Jason V. Jorstad, Tian Xie, Christine M. Morales +1 · 9 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atom (system on chip) #Atomic physics #Basis set #Binding energy #Chemistry #Computational chemistry #Convergence (economics) #Core electron #Density functional theory #Electron #Electron and X-Ray Spectroscopy Techniques #Electronic correlation #Mathematics #Molecular physics #Nickel #Physics #Quantum mechanics #Scalar (mathematics) #X-ray Diffraction in Crystallography
paper · doi:10.1002/qua.26881
published in International Journal of Quantum Chemistry 122(10) (Wiley)
openalex publication_date 2022/01/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Abstract Core electron binding energies (CEBE) of nickel and copper atoms have been calculated using single‐configuration energy differences, the so‐called Δ‐self‐consistent field (Δ‐SCF) method. Basis set convergence has been examined for calculated L‐shell and M‐shell core electron binding energies, and a wide array of density functionals have been evaluated. Scalar relativistic corrections have been estimated using the popular Douglas‐Kroll‐Hess (DKH) approximation. While basis set convergence and functional dependence mirror the behavior reported in the literature for main group elements, the simplest Δ‐SCF calculations with pure Hartree‐Fock (HF) exchange and no correlation surprisingly outperform all density functionals in reproducing free‐atom CEBE values for Ni and Cu.