M. Sola et al., THE USE OF AB-INITIO QUANTUM MOLECULAR SELF-SIMILARITY MEASURES TO ANALYZE ELECTRONIC CHARGE-DENSITY DISTRIBUTIONS, International journal of quantum chemistry, 58(4), 1996, pp. 361-372
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.