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Author(s):   Bryukov, M.G.; Slagle, I.R.; Knyazev, V.D.
Title:   Kinetics of Reactions of H Atoms with Methane and Chlorinated Methanes
Journal:   J. Phys. Chem. A
Volume:   105
Page(s):   3107 - 3122
Year:   2001
Reference type:   Journal article
Squib:   2001BRY/SLA3107-3122

Reaction:   CH3Cl + ·CH3 + HCl
Reaction order:   2
Temperature:   298 - 3000 K
Rate expression:   2.57x10-12 [cm3/molecule s] (T/298 K)1.73 e-31221 [J/mole]/RT
Category:  Theory
Data type:   Other theoretical
Comments:   Derived from fits of a transition state theory model, the Marcus expression for correlation between reaction barriers and energetics, and analysis of experimental data reported in this reference. Transition state geometry and barriers were computed at the UMP2/6-31G(d,p) level. Eckart-level tunneling contributions are applied.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
298 8.68E-18
300 9.55E-18
400 3.59E-16
500 3.45E-15
600 1.65E-14
700 5.28E-14
800 1.30E-13
900 2.69E-13
1000 4.89E-13
1100 8.12E-13
1200 1.25E-12
1300 1.83E-12
1400 2.56E-12
1500 3.45E-12
1600 4.51E-12
1700 5.75E-12
1800 7.18E-12
1900 8.80E-12
2000 1.06E-11
2100 1.26E-11
2200 1.48E-11
2300 1.73E-11
2400 1.99E-11
2500 2.27E-11
2600 2.58E-11
2700 2.90E-11
2800 3.25E-11
2900 3.61E-11
3000 4.00E-11