TOPOLOGICAL ANALYSIS OF ELECTRON-DENSITY DISTRIBUTION TAKEN FROM A PSEUDOPOTENTIAL CALCULATION

Theoretical studies of the electron density topology at the bond criti cal point for some small molecules, Ti, and Mo organometallic complexe s were undertaken in order to understand the reason for the failure of the topological analysis of the coreless electron densities obtained from a pseudopotential calculation. We show that the absence of the co re electron density is the main reason for such behavior. The erratic behavior of the effective core potentials electron densities can be co rrected by adding atomic electron core density obtained from a single- atom Hartree-Fock calculation. The effect of orthogonalization of the core orbital with the valence orbitals was also investigated. (C) 1997 by John Wiley & Sons, Inc.