A fitting formula for the falloff curves of unimolecular reactions, II: Tunneling effects

Peng Zhang, Chung K. Law

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

By taking into account effects of tunneling on the shape of the falloff curves of unimolecular reaction rate constants based on Troe's weak collision integral, a fitting formula for these curves is developed and then examined for several tunneling-affected reactions. It is demonstrated that, compared to the widely used Troe's formula, the present expression not only substantially enhances the accuracy in fitting for tunneling-affected reactions, but it is also computationally more efficient in its evaluation.

Original languageEnglish (US)
Pages (from-to)31-42
Number of pages12
JournalInternational Journal of Chemical Kinetics
Volume43
Issue number1
DOIs
StatePublished - Jan 2011

All Science Journal Classification (ASJC) codes

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

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