On obtaining interatomic potentials from multiproperty fits to experimental data

Mark Keil, Laurie J. Danielson, Peter J. Dunlop

Research output: Contribution to journalArticlepeer-review

64 Scopus citations

Abstract

High-resolution differential cross section (DCS) and accurate new limiting diffusion measurements for all the unlike-pair He + rare-gas systems are combined in constructing new multiproperty interatomic potentials. The new potentials predict most properties available for these systems, including independent high-resolution DCS measurements. Remaining discrepancies with earlier multiproperty potentials for HeKr and HeXe are attributed to incompatibilities among data sets used in the multiproperty fitting procedure. It is also shown that the 5% difference in well depths between two recently proposed potentials for HeXe is due to some, of the data used in constructing these potentials, and that the DCS measurements of those studies are mutually consistent. Finally, the present potentials are refined slightly for agreement with high-energy cross section measurements. At the present level of reliability for DCS and dilute-gas data, it seems likely that high-resolution DCS and accurate (limiting) diffusion measurements will assist in determining He + molecule potentials. These two properties are particularly useful because they are independent of uncertainties in the corresponding molecule + molecule potentials.

Original languageEnglish
Pages (from-to)296-309
Number of pages14
JournalJournal of Chemical Physics
Volume94
Issue number1
DOIs
StatePublished - 1 Jan 1991
Externally publishedYes

ASJC Scopus subject areas

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

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