Abstract:
A quantitative theory of the structure of molecular fluids described
by atoms or sites has remained elusive. The qualitative and
quantitative inconsistencies of the many-body integral equation
theory for predicting the structure and thermodynamic properties of
model molecular fluids have been understood for some time. We
correct these inconsistencies. A formally distinct method for
constructing a diagrammatically proper theory eliminates terms in the
expansion which correspond to unphysical intramolecular interactions.
The resulting equations give a substantial improvement over the
standard construction as shown with a series of model simulations. In
addition this lays the foundation for our angular molecular expansion
on a site framework. This extension allows a full 6 dimensional pair
correlation function. We further show bridge corrections may be added
inexpensively via a density functional like approach to the closure.
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