TOPOLOGICAL ANALYSIS OF VALENCE ELECTRON CHARGE-DISTRIBUTIONS FROM SEMIEMPIRICAL AND AB-INITIO METHODS

Topological properties of the charge density rho(($) over right arrow r) of a series of diatomic molecules, as well as ethane, ethene, and a cetylene are calculated at the Hartree-Fock level employing various ba sis sets, and by the AM1 method. The effect of the core orbitals on th e bonding regions in these molecules is examined. The results help to evaluate the utility of AM1 wavefunctions for analyzing the topologica l properties of the charge density. (C) 1994 John Wiley & Sons, Inc.