Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120

Abstract

Numerical relativistic Dirac-Fock calculations for the average energy of the LS ground-state configuration of neutral atoms with Z = 1 to Z = 120 are presented. For open-shell systems a simple method is used to average over all the jj subconfigurations arising from the single LS configuration. The procedure of minimizing the average energy of the LS configuration allows a detailed comparison with nonrelativistic results and gives values slightly different from most of those previously published and obtained by considering only the lowest energy subconfiguration in jj coupling. Tabulations of total atom energies, orbital binding energies, one-electron integrals, expectation values of r n for n = 6, 4, 2, 1, −1, −2, −3, and the radius at which the orbital density has its maximum value are presented. A comparison with nonrelativistic Hartree-Fock results is given for elements with Z = 1 to Z = 100.