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Absolute rate constants for the reactions ofOHradicals withCH3CH2OH, CF2HCH2OHandCF3CH2OH

✍ Scribed by Kovács, Gergely ;Szász-Vadász, Tas ;Papadimitriou, Vassilis C. ;Dóbé, Sándor ;Bérces, Tibor ;Márta, Ferenc

Book ID: 106512513
Publisher: Springer
Year: 2005
Tongue: English
Weight: 127 KB
Volume: 87
Category: Article
ISSN: 0133-1736
DOI: 10.1007/s11144-006-0018-2

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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