Limitations on the usefulness of the angular median and related potentials

David MacGowan, David B. Nicolaides, Joel L. Lebowitz, Chul Kyu Choi

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

The use of the angular median and related effective spherical potentials to predict thermodynamic properties of nonpolar homonuclear diatomic liquids has recently been shown to be efficient and accurate. Here we compare the results obtained from median-like methods for some other molecular liquids with simulation data. We find impressive agreement for linear triatomic molecules but results for tetrahedral molecules and for the overlap potential are very poor. The characteristic shape of potential energy frequency distributions at fixed separations is suggested as a criterion for the success or otherwise of the median potential.

Original languageEnglish (US)
Pages (from-to)131-144
Number of pages14
JournalMolecular Physics
Volume58
Issue number1
DOIs
StatePublished - May 1986

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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