THE USE OF AB-INITIO QUANTUM MOLECULAR SELF-SIMILARITY MEASURES TO ANALYZE ELECTRONIC CHARGE-DENSITY DISTRIBUTIONS

Exact quantum molecular overlaplike and Coulomb-like self-similarity m easures are studied in a selected series of molecules with the same nu mber of electrons. It is found that quantum molecular overlap self-sim ilarity measures can be used to estimate the concentration of electron ic charge in molecules. A good Linear relationship between the overlap self-similarity measure and the volume is found for molecules with th e same number of electrons when the atoms of the systems being compare d belong to the same row of the periodic table. Finally, an upper boun d for the quantum molecular overlap self-similarity measure of molecul es with a number of electrons up to 54 is given from the atomic quantu m self-similarity measures obtained using Slater-type functions. (C) 1 996 John Wiley & Sons, Inc.