ANALYTIC ATOMIC ELECTRON-DENSITIES IN MOLECULAR SELF-SIMILARITY MEASURES AND ELECTROSTATIC POTENTIALS

A simple analytical representation of Hartee-Fock limit atomic electro n densities rho(r) in the form of sums of exponential functions has be en recently devised to develop density-dependent treatments at a low c omputational cost, These analytically modeled densities (AMD) are here applied to molecular systems in connection with two issues directly r elated with rho(r). The first one concerns quantum similarity rho(r)-d ependent measures and the second one is related to the minima of elect rostatic potentials along internuclear axes in a molecule. The perform ance of AMD functions for modeling the density in these molecular desc riptors is explored and found to be promising as a sound basis for fur ther studies dealing with related density-dependent molecular properti es. (C) 1998 Elsevier Science B.V.