Computationally useful bridge diagram series. II. Diagrams in h-bonds

John S. Perkyns, Kippi M. Dyer, Bernard Pettitt

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The equations for calculating the accurate 4-point and 5-point bridge diagrams in terms of h-bonds were presented. A method for finding a self-consistent solution for the bridge function and the radial distribution function was demonstrated. Results showed that a complicated bridge diagram form fitted to multiple simulation results was necessary and a simple phenomenological bridge diagram form could be found to duplicate simulation results with reasonable accuracy.

Original languageEnglish (US)
Pages (from-to)9404-9412
Number of pages9
JournalJournal of Chemical Physics
Volume116
Issue number21
DOIs
StatePublished - Jun 1 2002
Externally publishedYes

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diagrams
radial distribution
Distribution functions
simulation
distribution functions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Computationally useful bridge diagram series. II. Diagrams in h-bonds. / Perkyns, John S.; Dyer, Kippi M.; Pettitt, Bernard.

In: Journal of Chemical Physics, Vol. 116, No. 21, 01.06.2002, p. 9404-9412.

Research output: Contribution to journalArticle

Perkyns, John S. ; Dyer, Kippi M. ; Pettitt, Bernard. / Computationally useful bridge diagram series. II. Diagrams in h-bonds. In: Journal of Chemical Physics. 2002 ; Vol. 116, No. 21. pp. 9404-9412.
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