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Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule

โœ 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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## Abstract A direct dynamics study is carried out for the hydrogen abstraction reactions Cl + CH~4โˆ’__n__~F~__n__~ (__n__ = 1โ€“3) in the temperature range of 200โ€“1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&Hโ€LYP/6โ€311G(d,p) level, and the energies along the ME