Abstract
Quantum mechanical ab initio calculations have been performed at various levels of theory to study kinetics of the reactions leading to formation/decay of CF 3OH in the gas phase. It is shown that two considered reactions i.e., CF 3O+H 2O (reaction (1)) and CF 3OH+OH (−1) proceed via formation of intermediate complexes. Mechanism of the reactions appears to be more complex, and may consist of three consecutive processes. Calculated rate constants are in excellent agreement with available experimental data. Derived expressions: k 1=2.5×10 −13×(T/300) 1.4× exp(−3130/T) cm 3 molec −1 s −1 and k −1=1.9×10 −12×(T/300) 1.0× exp(−3650/T) cm 3 molec −1 s −1 allow a description of the kinetics of the reactions under investigation in the temperature range 300–1000 K.
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