Exact relations between charge-density functions determining the total Coulomb energy and the dielectric constant for a mixture of neutral and charged site-site molecules

Jocelyn M. Rodgers; John D. Weeks

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arXiv · 0907.2875

Exact relations between charge-density functions determining the total Coulomb energy and the dielectric constant for a mixture of neutral and charged site-site molecules

Jocelyn M. Rodgers·John D. Weeks

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Abstract

We extend results developed by Chandler [J. Chem. Phys. 65, 2925 (1976)] for the dielectric constant of neutral site-site molecular models to mixtures of both charged and uncharged molecules. This provides a unified derivation connecting the Stillinger-Lovett moment conditions for ions to standard results for the dielectric constant for polar species and yields exact expressions for the small-k expansion of the two-point intermolecular charge-density function used to determine the total Coulomb energy. The latter is useful in determining corrections to the thermodynamics of uniform site-site molecular models simulated with spherically truncated Coulomb interactions.

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Jocelyn M. Rodgers, John D. Weeks. 2009-07-16. Exact relations between charge-density functions determining the total Coulomb energy and the dielectric constant for a mixture of neutral and charged site-site molecules. https://arxiv.org/abs/0907.2875

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