Reaction-Path Dynamics of Hydroxyl Radical Reactions with Ethane and Haloethanes
✍ Scribed by Sekušak, Sanja; Liedl, Klaus R.; Rode, Bernd M.; Sabljić, Aleksandar
- Book ID
- 125896593
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 312 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1089-5639
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Ab initio calculations on fluoroethane reactions with the hydroxyl radical have been carried out at different levels of theory. The convergence of reaction barriers and reaction enthalpies has been systematically investigated with respect to the size and quality of the basis set and the treatment of
Absolute rate coefficients for the reactions of the hydroxyl radical with ethane (kl, 297-800 K) and propane (kz, 297-690 K) were measured using the flash photolysis-resonance fluorescence technique. The rate coefficient data were fit by the following temperature-dependent expressions, in units of c