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

✍ Scribed by Peng Zhang; Chung K. Law

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 351 KB
Volume: 43
Category: Article
ISSN: 0538-8066
DOI: 10.1002/kin.20527

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✦ Synopsis

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.

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