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Author(s):   Xiao, J.-F.; Li, Z.-S.; Ding, Y.-H.; Liu, J.-Y.; Huang, X.-R.; Sun, C.C.
Title:   Density Functional Theory and ab Initio Direct Dynamics Studies on the Hydrogen Abstraction Reactions of Chlorine Atoms
Journal:   J. Phys. Chem. A
Volume:   106
Page(s):   320 - 325
Year:   2002
Reference type:   Journal article
Squib:   2002XIA/LI320-325

Reaction:   CHCl3 + Cl·CCl3 + HCl
Reaction order:   2
Temperature:   200 - 700 K
Rate expression:   2.25x10-11 [cm3/molecule s] (T/298 K)0.86 e-12729 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   Abstracter fit reported rate constants to modified Arrhenius expression. Improved canonical variational transition state theory with small-curvature tunneling correction.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 7.58E-15
250 4.24E-14
300 1.38E-13
350 3.26E-13
400 6.31E-13
450 1.07E-12
500 1.64E-12
550 2.35E-12
600 3.20E-12
650 4.17E-12
700 5.25E-12