Towards an anisotropic bead-spring model for polymers: a Gay-Berne parametrization for benzene

Abstract

Intermolecular binding energy data, determined from ab initio supermolecule calculations on the benzene dimer, are used to parametrize a Gay-Berne potential. This potential is applied in determining the structure and energetics of gas phase clusters up to and including the tetramer. Two crystal structures of benzene, Phase I and Phase II, are optimized using this model potential at 0 and 2.5GPA pressure, both at OK, and compared with experiment. Elastic constants for the Phase I crystal structure are calculated and compared with experimental data and previous theoretical results.