AVERAGE LOCAL ELECTROSTATIC POTENTIAL AND THE CORE-VALENCY SEPARATIONIN ATOMS

The average local electrostatic potential function, V(r)/rho(r), is ca lculated for 87 atoms, Li -Ac, in the ground state using the nonrelati vistic average-over-configuration numerical Hartree-Fock density. It i s found empirically that in a given atom the shell boundaries are expr essed as the successively increasing maxima in V(r)/rho(r) and the out ermost maximum presents good approximate estimates of the core-valence separation in atoms. The likeness in behavior of V(r)/rho(r) at each shell boundary with the maximum hardness principle is discussed. The s ingle-exponent-fit parameters for the electron density in the valency region are provided for all atoms. (C) 1995 John Wiley & Sons, Inc.