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. © 2010 Wiley Periodicals, Inc.
| Original language | English |
|---|---|
| Pages (from-to) | 31-42 |
| Journal | International Journal of Chemical Kinetics |
| Volume | 43 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Jan 2011 |
| Externally published | Yes |
Bibliographical note
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