Self-Consistent-Field Dirac-Slater Wave Functions for Atoms and Ions. I. Comparison with Previous Calculations

Abstract

Self-consistent-field solutions have been obtained of the two first-order linear differential equations that result from the Dirac equation. These solutions for the major and minor components of the ($\mathrm{nlj}$) eigenfunctions were obtained by the relativistic equivalent of the method Herman and Skillman used for atomic structure calculations in which exchange was handled by Slater's ${\rho }^{\frac{1}{3}}$ method. Detailed comparisons between the energy eigenvalues and electronic energy levels determined from x-ray spectroscopic data have been made for ${\mathrm{Cu}}^{+1\mathrm{}}$, Fe, W, and Pt, and particularly for Hg and U. The agreement was very good—better than that obtained in any previous self-consistent-field calculations available to the authors.