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

Peng Zhang, Chung K. Law

Research output: Chapter in book / Conference proceedingConference article published in proceeding or bookAcademic researchpeer-review

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
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
Publication statusPublished - 1 Jan 2009
Externally publishedYes
EventFall Meeting of the Eastern States Section of the Combustion Institute 2009 - College Park, United States
Duration: 18 Oct 200921 Oct 2009

Conference

ConferenceFall Meeting of the Eastern States Section of the Combustion Institute 2009
Country/TerritoryUnited States
CityCollege Park
Period18/10/0921/10/09

ASJC Scopus subject areas

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

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