Multiple expansion of molecular charge distribution

Abstract

A method is given for generating multipole moments of any order from electron densities defined by monodeterminantal wavefunctions. The convergence of the multipolar expansion for the electrostatic field due to a given molecule is discussed for different segmentations of the total charge, and the application of the above method to reactivity studies is considered. Maps for the electrostatic potential and its gradient are given for pyrimidine, together with the corresponding force lines.