Abstract
Abstract Lombardero, M., Martin, C., Lomba, E. and Fernandez, A. 1992. On the thermodynamics of quadrupolar two-centre Lennard-Jones Fluids. Fluid Phase Equilibria , 74:95-108. The basic ideas of a non-spherical reference perturbation approach, recently applied with success to quadrupolar hard diatomic fluids, are extended to systems of molecules interacting via a two-centre Lennard-Jones potential plus a point quadrupole moment. In this work solely first order contributions to the Helmholtz free energy are considered. These can be obtained in a straightforward way by combining spherical harmonic expansions for the molecular pair distribution function of the unperturbed potential and the perturbative component, together with the RAM perturbation theory for the harmonic components of the reference system distribution function. On the other hand, in order to assess the theory, Monte Carlo calculations were performed for several densities at a given temperature and (very high) quadrupole moment.
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