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

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 (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 ^1{3} method. Detailed comparisons between the energy eigenvalues and electronic energy levels determined from x-ray spectroscopic data have been made for Cu^+1, 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.