A molecular site-site integral equation that yields the dielectric constant.
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.
Dyer
Kippi M
KM
Chemistry Department, University of Houston, Houston, Texas 77204-5003, USA.
Perkyns
John S
JS
Stell
George
G
Pettitt
B Montgomery
BM
D006851:Hydrochloric Acid / Q000737:chemistry; D008958:Models, Molecular; D009584:Nitrogen / Q000737:chemistry; D055672:Static Electricity
D009584:Nitrogen; D006851:Hydrochloric Acid