Theoretical study on the kinetics and mechanism of the hydrogen atom abstraction reactions of CF3O+H2O and CF3OH+OH

Quantum mechanical ab initio calculations have been performed at various le vels of theory to study kinetics of the reactions leading to formation/deca y of CF3OH in the gas phase. It is shown that two considered reactions i.e. , CF3O + H2O (reaction (1)) and CF3OH + OH (-1) proceed via formation of in termediate 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 expre ssions: k(1) = 2.5 x 10(-13) x (T/300)(1.4) x exp(-3130/T) cm(3) molec(-1) s(-1) and k(-1) = 1.9 x 10(-12) x (T/300)(1.0) x exp(-3650/T) cm(3) molec(- 1) s(-1) allow a description of the kinetics of the reactions under investi gation in the temperature range 300-1000 K. (C) 2001 Published by Elsevier Science B.V.