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Theoretical studies and rate constants calculation for the reactions of acetone with fluorine and bromine atoms

✍ Scribed by Hui Zhang; Gui-ling Zhang; Jing-yao Liu; Miao Sun; Bo Liu; Ze-sheng Li


Publisher
Springer
Year
2010
Tongue
English
Weight
540 KB
Volume
128
Category
Article
ISSN
1432-2234

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## Abstract The reaction mechanism of CF~3~CH~2~OH with OH is investigated theoretically and the rate constants are calculated by direct dynamics method. The potential energy surface (PES) information, which is necessary for dynamics calculation, is obtained at the B3LYP/6‐311G (d, p) level. The si