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.
Original language | English (US) |
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Pages (from-to) | 31-42 |
Number of pages | 12 |
Journal | International Journal of Chemical Kinetics |
Volume | 43 |
Issue number | 1 |
DOIs | |
State | Published - Jan 2011 |
All Science Journal Classification (ASJC) codes
- Biochemistry
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry