Interaction site models for carbon dioxide

Abstract

The adequacy of simple potential models to describe the properties of carbon dioxide in its different phases is explored. The molecules are assumed to interact through two or three Lennard-Jones n-6 centres and a point quadrupole moment placed at the molecular centre of mass. Good agreement with a wide range of properties is obtained for a three-centre model with n=12 and a value of the quadrupole moment which is somewhat smaller than the experimental one.