A fitting formula for the falloff curves of unimolecular reactions

Peng Zhang, Chung King Law

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

A fitting formula is proposed to approximate the falloff curves of the pressure- and temperature-dependent unimolecular reaction rate constants. Compared with the widely used Troe's formula, the present expression has the potential to substantially reduce the computation time in its evaluation because of the mathematical simplicity. Four testing reactions from the VariFlex program package were used to examine the accuracy of the present formula, showing improved performance as compared with previous expressions.

Original languageEnglish (US)
Pages (from-to)727-734
Number of pages8
JournalInternational Journal of Chemical Kinetics
Volume41
Issue number11
DOIs
StatePublished - Nov 2009

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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