Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule
โ Scribed by Hiroto Tachikawa; Hiroshi Kawabata
- Book ID
- 105886573
- Publisher
- Springer
- Year
- 2010
- Tongue
- English
- Weight
- 692 KB
- Volume
- 128
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
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
## Abstract A direct dynamics study is carried out for the hydrogen abstraction reactions Cl + CH~4โ__n__~F~__n__~ (__n__ = 1โ3) in the temperature range of 200โ1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&HโLYP/6โ311G(d,p) level, and the energies along the ME