Numerical Hartree-Fock energies of low-lying excited states of neutral atoms with 19⩽ Z⩽36

Abstract

Numerical Hartree-Fock calculations have been performed for all 209 states arising from the 4s 23d m and 4s 13d m+1 configurations for the atoms Sc to Zn. Among the various properties and states, total energies, orbital energies and the mean values of r of the outermost orbitals of each symmetry are presented and discussed for the lowest and the highest states of the respective configurations as well as the ground states. The 51 excited states for K, Ca and Ga Kr are also examined. The results could be useful as a calibration for constructing basis sets for molecular calculations.