The CH3+NO rate coefficient at high temperatures: Theoretical analysis and comparison with experiment
✍ Scribed by James A. Miller; Carl F. Melius; Peter Glarborg
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 148 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0538-8066
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✦ Synopsis
Using stationary-point information from a BAC-MP4 potential-energy surface and statistical-dynamical methods, we have calculated the total rate coefficient for the two-channel reaction, CH ϩ NO !: HCN ϩ H O (R1) 3 2 !: H CN ϩ OH, (R2) 2 in the temperature range T The result obtained, 1000 K Ն Ն 2500 K. Ϫ1 3.52 3 k ϭ 3.0 ϫ 10 T exp(Ϫ3950/RT) cm /mole s, T is in excellent agreement with recent shock-tube measurements of by Braun-Unkhoff, et k T al. and Hennig and Wagner. Qualitative considerations suggest that the radical channel (R2) is dominant in this temperature range. The analysis and the results are discussed in some detail.