A fitting formula for the falloff curves of unimolecular reactions

Peng Zhang, Chung K. Law

Research output: Journal article publicationJournal articleAcademic researchpeer-review

10 Citations (Scopus)

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
Pages (from-to)727-734
Number of pages8
JournalInternational Journal of Chemical Kinetics
Volume41
Issue number11
DOIs
Publication statusPublished - 1 Nov 2009
Externally publishedYes

ASJC Scopus subject areas

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

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