The Structure of Liquid Benzene

摘要

The interactions of aromatic groups have been identified as playing a crucial role in many systems of interest.Unfortunately,conventional atom-centered force fields provide only an approximate representation of these molecules owing to their failure to consider the quadrupole moment arising from the n electrons.In this paper the structure of liquid benzene,the prototypical aromatic system,is investigated using a novel approach to Monte Carlo simulation,parametrized against experimental thermodynamic data,which incorporates an explicit representation of the aromatic pi electrons.In contrast to previous simulations of liquid benzene it is found that a perpendicular arrangement of benzene molecules is preferred to a parallel arrangement.This result is in good agreement with experimental data.