A molecular site-site integral equation that yields the dielectric constant

Kippi M. Dyer, John S. Perkyns, George Stell, B. Montgomery Pettitt

Research output: Contribution to journalArticle

21 Scopus citations

Abstract

Our recent derivation [K. M. Dyer, 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.

Original languageEnglish (US)
Article number104512
JournalJournal of Chemical Physics
Volume129
Issue number10
DOIs
StatePublished - 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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