Examination of semiempirical atom–atom potential functions for Cl...Cl non-bonded interactions

Abstract

Three semiempirical atom-atom potential functions suggested by different authors to describe non-bonded Cl...Cl interactions are examined via calculation of some thermodynamic properties of hexachloro- benzene, C6Cl6, and p-dichlorobenzene, C6H4Cl2, crystals. All thermodynamic quantities are evaluated with the cell model as a statistical mechanical basis. The calculation results provide some evidence to support the existence of positional disorder in the high-temperature phases of p-dichlorobenzene.