The hindered rotor density-of-states interpolation function

  • Richard B. McClurg
  • , Richard C. Flagan
  • , William A. Goddard

Research output: Contribution to journalArticlepeer-review

Abstract

We construct an approximation to the partition function for hindered rotors based entirely on their asymptotic behavior and no fitting parameters. The approximant is shown to be quite accurate in all temperature ranges. Explicit auxiliary functions are derived for the Helmholtz free energy, internal energy, heat capacity, and entropy. We apply this function to estimating the heat capacity and unimolecular dissociation rate for ethane.

Original languageEnglish
Pages (from-to)6675-6680
Number of pages6
JournalJournal of Chemical Physics
Volume106
Issue number16
DOIs
Publication statusPublished - 22 Apr 1997
Externally publishedYes

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