The shell structure of atoms and the Laplacian of the charge density

Abstract

It is shown that the form of the Laplacian of the charge density provides a more complete resolution of the shell structure of atoms than the radial density function. The complete shell structure is resolved for s-block and most p-block atoms, but only the inner shells are resolved in the d-block elements. The shell structures revealed by the Laplacian of the charge density and the radial density function parallel one another where direct comparison is possible.