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A fitting formula for the falloff curves of unimolecular reactions

✍ Scribed by Peng Zhang; Chung K. Law

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
336 KB
Volume
41
Category
Article
ISSN
0538-8066

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✦ Synopsis

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. © 2009 Wiley Periodicals, Inc. Int J Chem Kinet 41: 727–734, 2009

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