Molecular Dynamics of Fluids: The Gaussian Overlap Model II

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Abstract
Molecular dynamics computer simulation results are reported for a model Gaussian overlap potential with the orientation dependence of the well depth adjusted so as to mimic a multiple‐centered 12–6 site‐site potential. At low anisotropy (length to breadth ratios less than 1.55), the thermodynamics of this potential agree well with those for the site‐site diatomic potential when the same length to breadth ratios are used for both. At higher anisotropies, the equivalence is not as good. We have also obtained the parameters for an oblate Gaussian overlap potential (k = 0.50) which yields properties that agree with the thermodynamic data for liquid benzene. In all cases the structure of the Gaussian overlap fluid differs from site‐site and from real fluids, especially with respect to the probabilities of configurations in the T‐shaped orientation. The implications of this finding in relation to the properties of quadrupolar fluids are discussed.