RADIAL BEHAVIOR OF GRADIENT EXPANSION APPROXIMATION TO ATOMIC FUKUI FUNCTION AND SHELL STRUCTURE OF ATOMS

An approximation to the Fukui function in atoms recently proposed in t he form of a gradient correction to the local density approximation ex pression is here investigated. The spatial behavior of this function i s analyzed, focusing on the gradient correction term. Physical informa tion on the shell structure of atoms is shown to be conveyed by the ra dial distribution of that term. The analytically modeled densities (AM D) procedure is also implemented, and global atomic hardnesses are cal culated with Hartree-Fock and AMD representations of atomic electron d ensities. (C) 1998 John Wiley & Sons, Inc.