Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry

Abstract

The spherical multipole expansion has been used to derive explicit expressions for the terms up to and including R -5 in the R -1 expansion of the electrostatic energy of two molecules of arbitrary symmetry, in a simple form which is suitable for use in model potentials. We show also how the corresponding forces and torques can be readily derived from these energy expressions, and give explicitly the forces and torques which would be required for a molecular dynamics simulation of a fluid of linear molecules.