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

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

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22 Scopus citations

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

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ASJC Scopus subject areas

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

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