An analytic method for the calculation of electrostatic molecular potentials

Abstract

A new analytic method is presented for the calculation of the electrostatic potential of any molecule. Analytic expressions are given for s- and p-type gaussian functions and the source for expressions involving d-type gaussian functions is noted. The use of Slater functions requires a representation by a gaussian expansion. An extension of the theory is made for contracted gaussian functions. Isopotential maps are shown for several small molecules.