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Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical

✍ Scribed by Titus V. Albu; Saravanan Swaminathan


Book ID
105885965
Publisher
Springer
Year
2006
Tongue
English
Weight
301 KB
Volume
117
Category
Article
ISSN
1432-2234

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## Abstract By means of the dual‐level direct dynamics method, the mechanisms of the reactions, CH~3~CF~2~Cl + OH β†’ products (R1) and CH~3~CFCl~2~ + OH β†’ products (R2), are studied over a wide temperature range 200–2000 K. The optimized geometries and frequencies of the stationary points are calcul