Kohn-Sham-like approach toward a classical density-functional theory of inhomogeneous polar molecular liquids: an application to liquid hydrogen chloride.
The Gordian knot of density-functional theories for classical molecular liquids remains finding an accurate free-energy functional in terms of the densities of the atomic sites of the molecules. Following Kohn and Sham, we show how to solve this problem by considering noninteracting molecules in a set of effective potentials. This shift in perspective leads to an accurate and computationally tractable description in terms of simple three-dimensional functions. We also treat both the linear- and saturation- dielectric responses of polar systems, presenting liquid hydrogen chloride as a case study.
Lischner
Johannes
J
Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA.
Arias
T A
TA
D006851:Hydrochloric Acid / Q000737:chemistry*; D006860:Hydrogen Bonding; D007700:Kinetics; D008956:Models, Chemical; D013816:Thermodynamics
D006851:Hydrochloric Acid