Theoretical Investigation of the Hydrogen Abstraction Reaction of the OH Radical with CH 2 FCH 2 F (HFC-152): A Dual-Level Direct Dynamics Study
β Scribed by Taghikhani, Mahdi; Parsafar, G. A.
- Book ID
- 120821035
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 279 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1089-5639
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## Abstract By means of the dualβlevel direct dynamics method, the mechanisms of the reactions, CH~3~CF~2~Cl + OH β products (R1) and CH~3~CFCl~2~ + OH β products (R2), are studied over a wide temperature range 200β2000 K. The optimized geometries and frequencies of the stationary points are calcul
## Abstract A direct ab initio dynamics method is used to investigate the hydrogenβabstraction reaction CH~3~CHF~2~+Cl. One transition state is located for Ξ±βH abstraction, and two are identified for Ξ²βH abstraction. The potentialβenergy surface (PES) is obtained at the G3(MP2)//MP2/6β311G(d, p) le