SHELL BOUNDARIES AND CORE-VALENCE REGIONS WITHIN ATOMIC ISOELECTRONIC SERIES USING ELECTROSTATIC POTENTIAL DENSITY RATIO

It is shown the locations of the characteristic topological features in the average electrostatic potential defined by the ratio of the electrostatic potential V(r) and the spherically averaged electron density rho(r) can be identified with the inter-shell boundaries. Numerical tests using the nonrelativistic numerical Hartree-Fock wave functions corresponding to the Ne, Ar, Kr, Xe and Rn isoelectronic series provide excellent estimates of the formal shell charges. Accurate estimates of the core-valence regions for atoms beyond Ar and the other isoelectronic ions are provided for the first time.