Perturbation approach to the computer simulation of dipolar fluids

The long range nature of the dipolar potential φ has made computer simulation of molecules with electric dipoles highly troublesome. We propose for such calculations a generalization of the Ceperley–Chester procedure for Coulomb fluids [Phys. Rev. A 15, 755 (1977)], separating φ into short range and long range parts, φSR and φLR. The reference system with φSR interaction can be studied using standard simulation methods for truly short range potentials. The corrections for φLR are then incorporated through solution of the reference-hypernetted chain equation. An illustrative calculation shows the correction procedure to be computationally reliable.