The evaluation of fitting functions for the representation of an O( 3P)+H2 potential energy surface. I

Albert F. Wagner*, George C. Schatz, Joel M. Bowman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

The DIM surface of Whitlock, Muckerman, and Fisher for the O( 3P)+H2 system is used as a test case to evaluate the usefulness of a variety of fitting functions for the representation of potential energy surfaces. Fitting functions based on LEPS, BEBO, and rotated Morse oscillator (RMO) forms are examined. Fitting procedures are developed for combining information about a small portion of the surface and the fitting function to predict where on the surface more information must be obtained to improve the accuracy of the fit. Both unbiased procedures and procedures heavily biased toward the saddle point region of the surface are investigated. Collinear quasiclassical trajectory calculations of the reaction rate constant and one and three dimensional transition state theory rate constant calculations are performed and compared for selected fits and the exact DIM test surface. Fitting functions based on BEBO and RMO forms are found to give quite accurate results.

Original languageEnglish (US)
Pages (from-to)4960-4983
Number of pages24
JournalThe Journal of Chemical Physics
Volume74
Issue number9
DOIs
StatePublished - 1981

ASJC Scopus subject areas

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

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