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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 |