title: A molecular site-site integral equation that yields the dielectric constant.
abstract: Our recent derivation [K. M. Dyer et al., J. Chem. Phys. 127, 194506 (2007)] of a diagrammatically proper, site-site, integral equation theory using molecular angular expansions is extended to polar fluids. With the addition of atomic site charges we take advantage of the formal long-ranged potential field cancellations before renormalization to generate a set of numerically stable equations. Results for calculations in a minimal (spherical) angular basis set are presented for the radial distribution function, the first dipolar (110) projection, and the dielectric constant for two model diatomic systems. All results, when compared to experiment and simulation, are a significant quantitative and qualitative improvement over previous site-site theories. More importantly, the dielectric constant is not trivial and close to simulation and experiment.
authors.affiliation: Chemistry Department, University of Houston, Houston, Texas 77204-5003, USA.
authors.forename: Kippi M
authors.initials: KM
authors.lastname: Dyer
authors.forename: John S
authors.initials: JS
authors.lastname: Perkyns
authors.forename: George
authors.initials: G
authors.lastname: Stell
authors.forename: B Montgomery
authors.initials: BM
authors.lastname: Pettitt
mesh_terms: D006851:Hydrochloric Acid / Q000737:chemistry; D008958:Models, Molecular; D009584:Nitrogen / Q000737:chemistry; D055672:Static Electricity
chemical_list: D009584:Nitrogen; D006851:Hydrochloric Acid