STATISTICAL-ANALYSIS OF DISTRIBUTED MULTIPOLES DERIVED FROM MOLECULARELECTROSTATIC POTENTIALS

A simple way to obtain distributed electric multipoles on a selection of sites in a molecule is described. The method is based on a statisti cal analysis of the multipole components aimed at reproducing the elec trostatic potential created by the molecular charge distribution on a grid of points around the molecule. Applications to hydrogen fluoride, water, carbon tetrafluoride, carbon tetrachloride, dichloro-difluoro- methane, methanol and formaldehyde are presented to illustrate this no vel approach.