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Author(s):   Liu, J.-y.; Li, Z.-s.; Dai, Z.-w.; Huang, X.-r.; Sun, C.-c.
Title:   Direct ab Initio Dynamics Study on the Hydrogen Abstration Reaction of CH3CCl3 + OH -> CH2CCl3 + H2O
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   6231 - 6235
Year:   2003
Reference type:   Journal article
Squib:   2003LIU/LI6231-6235

Reaction:   CH3CCl3 + ·OHH2O + CCl3CH2
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   2.53x10-25 [cm3/molecule s] (T/298 K)4.30 e582 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   The ab initio direct dynamics approach is employed to study the hydrogen abstraction reaction of CH3CCl3 + OH. The potential energy surface (PES) information is obtained at the MP2/6-311G(d,p) and G3(MP2) (single-point) levels of theory. A hydrogen-bonded complex is located in the reactant channel. Dynamics calculations are performed by variational transition-state theory with the interpolated single-point energy approach (VTST-ISPE). Canonical variational transition-state theory and a small curvature tunneling correction are included to calculate the rate constants within 200-2000 K. The calculations show that the variational effect is small and the tunneling effect is significant in the lower temperature range.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 6.46E-26
300 3.29E-25
400 1.07E-24
500 2.69E-24
600 5.76E-24
700 1.10E-23
800 1.93E-23
900 3.17E-23
1000 4.95E-23
1100 7.41E-23
1200 1.07E-22
1300 1.50E-22
1400 2.06E-22
1500 2.76E-22
1600 3.64E-22
1700 4.71E-22
1800 6.01E-22
1900 7.56E-22
2000 9.41E-22