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Author(s):   Wang, Y.; Liu, J.Y.; Li, Z.S.; Wu, J.Y.; Wang, L.; Sun, C.C.
Title:   Ab initio direct dynamics studies on the reactions of chlorine atom with CH3nClnCHO (n=1-3)
Journal:   Chem. Phys.
Volume:   314
Page(s):   329 - 339
Year:   2005
Reference type:   Journal article
Squib:   2005WAN/LIU329-339

Reaction:   CCl3CHO + ·Cl → CCl3C(O)(.) + HCl
Reaction order:   2
Temperature:   220 - 2000 K
Rate expression:   2.45x10-13 [cm3/molecule s] (T/298 K)2.20 e6094 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
220 3.51E-12
300 2.86E-12
400 2.92E-12
500 3.31E-12
600 3.87E-12
700 4.56E-12
800 5.37E-12
900 6.29E-12
1000 7.31E-12
1100 8.43E-12
1200 9.66E-12
1300 1.10E-11
1400 1.24E-11
1500 1.40E-11
1600 1.56E-11
1700 1.74E-11
1800 1.92E-11
1900 2.12E-11
2000 2.33E-11