A fitting formula for the fall-off curves of unimolecular reactions with tunneling

Peng Zhang, Chung K. Law

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A fitting formula was recently proposed (Zhang & Law 2009) to approximate the falloff curves of unimolecular reaction rate constants, yielding improved performance as compared with previous formulas in all reactions tested except for the strongly tunneling-affected reaction C2H3 → C2H2+H,. In this work, we first formulated the effects of tunneling on the shape of the falloff curves based on Troe's weak collision model of unimolecular reaction rates. An alternate fitting formula, which includes an additional tunneling-correction parameter, is proposed from the formulation and examined for several tunneling models. The present expression shows improved performance in fitting tunneling-affected reaction rates as compared to previous formulas.

Original languageEnglish (US)
Title of host publicationFall Meeting of the Eastern States Section of the Combustion Institute 2009
PublisherCombustion Institute
Pages116-126
Number of pages11
ISBN (Electronic)9781615676682
StatePublished - Jan 1 2009
EventFall Meeting of the Eastern States Section of the Combustion Institute 2009 - College Park, United States
Duration: Oct 18 2009Oct 21 2009

Publication series

NameFall Meeting of the Eastern States Section of the Combustion Institute 2009

Other

OtherFall Meeting of the Eastern States Section of the Combustion Institute 2009
CountryUnited States
CityCollege Park
Period10/18/0910/21/09

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Mechanical Engineering
  • Physical and Theoretical Chemistry

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  • Cite this

    Zhang, P., & Law, C. K. (2009). A fitting formula for the fall-off curves of unimolecular reactions with tunneling. In Fall Meeting of the Eastern States Section of the Combustion Institute 2009 (pp. 116-126). (Fall Meeting of the Eastern States Section of the Combustion Institute 2009). Combustion Institute.