Computational reconstitution of crystal structures and (p, T) phase diagrams of benzene C₆H₆ and hexachlorobenzene C₆Cl₆

Abstract

With a simplified dynamical model for molecular packing analysis, crystal and molecular structures of benzene C₆H₆ and hexachlorobenzene C₆H₆ were investigated. This model includes thermal motion and molecular deformation effects. Several crystalline structures have been found by the calculation. They are compared to experimental structures determined at various temperatures and pressures, by X-ray diffraction or neutron scattering. A schematic (p, T) phase diagram is suggested for each compound.

Key Words:

• Benzene
• hexachlorobenzene
• crystal structures
• high pressure
• (p, T) phase diagram