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Accessibility information
Author(s):   Brudnik, K.; Twarda, M.; Sarzynski, D.; Jodkowski, J. T.
Title:   Theoretical study of the kinetics of chlorine atom abstraction from chloromethanes by atomic chlorine
Journal:   J. Mol. Model.
Volume:   19
Page(s):   4181 - 4193
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013BRU/TWA4181-4193

Reaction:   ·CH3 + Cl2CH3Cl + ·Cl
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   6.63x10-13 [cm3/molecule s] (T/298 K)1.51 e2245 [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 transition state theory, RRKM theory, and a simplified version of the statistical adiabatic channel model.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.40E-12
300 1.65E-12
400 2.03E-12
500 2.49E-12
600 2.99E-12
700 3.54E-12
800 4.13E-12
900 4.75E-12
1000 5.41E-12
1100 6.09E-12
1200 6.81E-12
1300 7.55E-12
1400 8.32E-12
1500 9.11E-12
1600 9.93E-12
1700 1.08E-11
1800 1.16E-11
1900 1.25E-11
2000 1.35E-11
2100 1.44E-11
2200 1.53E-11
2300 1.63E-11
2400 1.73E-11
2500 1.83E-11
2600 1.94E-11
2700 2.04E-11
2800 2.15E-11
2900 2.26E-11
3000 2.37E-11