## Abstract A direct dynamics method is employed to study the kinetics of the multiple channel reaction CH~3~OCl + Cl. The potential energy surface (PES) information is explored from __ab initio__ calculations. Two reaction channels, Clβ and Hβabstractions, have been identified. The optimized geome
DFT study on the abstraction and addition of Cl atom with toluene
β Scribed by Mingqiang Huang; Zhenya Wang; Liqing Hao; Weijun Zhang
- Book ID
- 119221093
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 896 KB
- Volume
- 996
- Category
- Article
- ISSN
- 2210-271X
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## 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
## Abstract A direct dynamics study is carried out for the hydrogen abstraction reactions Cl + CH~4β__n__~F~__n__~ (__n__ = 1β3) in the temperature range of 200β1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&HβLYP/6β311G(d,p) level, and the energies along the ME