## Abstract A direct dynamics study is carried out for the hydrogen abstraction reactions Cl + CH~4−__n__~F~__n__~ (__n__ = 1–3) in the temperature range of 200–1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&H‐LYP/6‐311G(d,p) level, and the energies along the ME
Direct ab initio dynamics studies on the hydrogen-abstraction reactions of CHnCl3−n+HBr with n=1, 2
✍ Scribed by Li Sheng; Ze-Sheng Li; Jing-Yao Liu; Jing-Fa Xiao; Chia-Chung Sun
- Book ID
- 108429354
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 190 KB
- Volume
- 286
- Category
- Article
- ISSN
- 0301-0104
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## Abstract The hydrogen abstraction reactions of Cl atom with a series of fluorinated alcohols, i.e., CH~3−__n__~F~__n__~CH~2~OH + Cl (__n__ = 1–3) (R1–R3) have been studied systematically by __ab initio__ direct dynamics method and the canonical variational transition state theory (CVT). The pote
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