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Author(s):   Zhao, Y.; He, H.Q.; Zhang, J.L.; Wang, L.
Title:   Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl+Cl -> CF3CHCl+HCl
Journal:   Int. J. Chem. Kinet.
Volume:   44
Page(s):   661 - 667
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012ZHA/HE,661-667

Reaction:   CF3CH2Cl + ·ClHCl + CF3CHCl
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   9.38x10-13 [cm3/molecule s] (T/298 K)2.14 e-12186 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. The quoted expression was obtained using a model where some of the vibrations are treated as hindered rotors.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 2.63E-16
300 7.19E-15
400 4.52E-14
500 1.51E-13
600 3.65E-13
700 7.19E-13
800 1.24E-12
900 1.96E-12
1000 2.89E-12
1100 4.05E-12
1200 5.45E-12
1300 7.11E-12
1400 9.03E-12
1500 1.12E-11
1600 1.37E-11
1700 1.65E-11
1800 1.95E-11
1900 2.29E-11
2000 2.65E-11