On the self-consistent mean field theory for polar-polarizable fluids

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Abstract
The principal purpose of this paper is to give an unambiguous test of the self-consistent mean field (SCMF) theory for a fluid of polarizable Lennard-Jones particles with dipoles and quadrupoles. The SCMF approximation replaces the many-body interactions present in polarizable fluids with an effective pair potential, and relates the properties of the system of interest to those of the effective system. In the present work the properties of the effective system are obtained using exact molecular dynamics (MD) calculations and the SCMF/MD results are compared with full MD simulations of the polarizable fluid. This procedure eliminates ambiguities present in previous calculations due to approximate theoretical treatments of the effective system, and provides a clear test of the SCMF reduction of the many-body potential. Also given is a general derivation of the SCMF result for the dielectric constant which is independent of the way in which the properties of the effective system are obtained. Finally, the time correlation function t), M(0)>, where M is the total dipole moment of the sample, is calculated and compared with earlier results for different models.