Study of localizability for some small molecules

Localized charge densities of some small molecules at their experimental and calculated equilibrium geometries have been studied using the 6-31G and 6-31G/d basis sets. Introducing polarization functions it has been found that the bond-pair charge distributions are “more”, while the lone-pair- ones are “less” localized at their theoretically determined total-energy minima than at the corresponding experimental geometries.