## Abstract The mechanisms of the reactions: CH~3~CFCl~2~ + Cl (R1) and CH~3~CF~2~Cl + Cl (R2) are studied over a wide temperature range (200β3000 K) using the dualβlevel direct dynamics method. The minimum energy path calculation is carried out at the MP2/6β311G(d,p) and B3LYP/6β311G(d,p) levels,
Dual-level direct dynamics studies on the hydrogen abstraction reactions of fluorine atoms with CF3CH2X(X=F, Cl)
β Scribed by Li Wang; Yuan Zhao; Jing Zhang; Yanna Dai; Jinglai Zhang
- Publisher
- Springer
- Year
- 2010
- Tongue
- English
- Weight
- 326 KB
- Volume
- 128
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## 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
The hydrogen abstract reactions of OH radicals with HOF (R1), HOCl (R2), and HOBr (R3) have been studied systematically by a dual-level direct-dynamics method. The geometries and frequencies of all the stationary points are optimized at the MP2/6-311+G(2d, 2p) level of theory. A hydrogen-bonded comp
The multiple channel reaction H + CH(3)CH(2)Cl --> products has been studied by the ab initio direct dynamics method. The potential energy surface information is calculated at the MP2/6-311G(d,p) level of theory. The energies along the minimum energy path are further improved by single-point energy
The hydrogen and oxygen abstraction mechanism for the radical-radical reaction of CH 3 S with HOO has been investigated at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311+G(d,p) level of theory on both the singlet and triplet potential energy profiles. Four hydrogen abstraction channels and one oxygen abstract
## 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