## Abstract A fitting formula is proposed to approximate the falloff curves of the pressureβ and temperatureβdependent 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 eva
Damped Pseudospectral Functional Forms of the Falloff Behavior of Unimolecular Reactions
β Scribed by Venkatesh, Prasana K.
- Book ID
- 126064294
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 73 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
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, compare
A method proposed in 1972 by W. Forst is used to calculate the experimentally accessible pressure dependence of thermal unimolecular rate constants. The specification of an activated complex always employed in RRKM calculs.tions is avoided. This allows for a more consistent comparison between the re