Extending electrostatics of dielectric spheres to arbitrary charge distributions with applications to biosystems.

Abstract

A previously developed classical model of electrostatic interactions, based on a formalism of dielectric spheres, which has been found to have surprising accuracy for S state atoms, is extended by allowing higher-order moments of the intrinsic charge distribution. Two methods to introduce the charge distribution (point moments at the center vs surface charge) are shown to be equivalent and are compared with another common model for polarizable atoms that utilizes polarizable point dipoles. Unlike the polarizable point dipole model, the polarizable spheres models do not suffer from a divergence at small separation of atoms and are easily generalized to higher multipoles.