A six-site anisotropic atom-atom potential model for the condensed phases of benzene

Abstract

Crystal-structure data have been used to parameterize a six-site intermolecular potential model for benzene. The six sites are coincident with the carbon atoms and the atom-atom potential contains anisotropic terms to describe the electrostatic interaction and short-range repulsion between molecules. The model has been used in Monte Carlo simulations of the orthorhombic and monoclinic solids and of the liquid, with generally satisfactory results. Overall the new model provides a better description of the condensed phases of benzene than other existing potentials. Prospects for further improvement of the model are discussed.