Shell structure of atoms

Abstract

The average local electrostatic potential function, V(r) ϱ(r) , is calculated for 87 atoms and the corresponding monopositive and mononegative ions in the ground state, using the nonrelativistic average-over-configuration numerical Hartree-Fock density. It is found in general that the shell boundaries are expressed as the successively increasing maxima in V(r) ϱ(r) and the outermost maximum presents good approximate estimates of the core-valence separation in atoms. The reason for such behaviour is explained analytically. The proposed function is identified as the inverse of charge capacity per unit volume which attains a maximum at the shell boundary.