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 the form of a gradient correction to the local density approximation expression is here investigated. The spatial behavior of this function is analyzed, focusing on the gradient correction term. Physical information on the shell structure of atoms is shown to be conveyed by the radial distribution of that term. The analytically modeled densities (AMD) procedure is also implemented, and global atomic hardnesses are calculated with Hartree-Fock and AMD representations of atomic electron densities. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 488–503, 1998