Intermolecular potential function model for crystalline hexachlorobenzene

An intermolecular potential function model based on atom-atom interactions was developed for crystalline hexachlorobenzene. The potential was constructed from terms including Coulomb interaction, van der Waals attraction, and exponential repulsion. Potential energy parameters were varied to obtain the best agreement between observed and calculated lattice energy, lattice parameters, molecular orientation, and optically active external mode frequencies. The results are compared with two other recently proposed potential function models for hexachlorobenzene.