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Author(s):   Parker, J.K.;Payne, W.A.;Cody, R.J.;Nesbitt, F.L.;Stief, L.J.;Klippenstein, S.J.;Harding, L.B.
Title:   Direct measurement and theoretical calculation of the rate coefficient for Cl + CH3 in the range from T=202-298 K
Journal:   J. Phys. Chem. A
Volume:   111
Page(s):   1015 - 1023
Year:   2007
Reference type:   Journal article
Squib:   2007PAR/PAY1015-1023

Reaction:   ·CH3 + ·ClCH3Cl
Reaction order:   2
Temperature:   200 - 2000 K
Pressure:  1.33E-5 - 133 bar
Rate expression:   5.09x10-11 [cm3/molecule s] (T/298 K)0.30 e454 [J/mole]/RT
Category:  Experiment
Data type:   RRK(M) extrapolation
Pressure dependence:   Rate constant is pressure dependent
Experimental procedure:   Flow tube - Data taken vs distance
Excitation technique:   Discharge
Time resolution:   In real time
Analytical technique:   Mass spectrometry
Comments:   Predicted rate expression based on low temperature/low pressure experiments and a two-dimensional solution to the master equation.Microcannonical/J-resolved rate constants calculated by variable-reaction-coordinate transition-state theory employing a CAS+1+2+QC/aug-cc-pvtz analytic potential energy surface.
Fcent(T) = 0.674(T/298)-0.414exp(-38.7/T)

Reported rate constant is the high-pressure limit from RRKM calculations, but reaction was in the fall-off regime over the range of pressures studied.

Cl atoms generated by reaction of F with HCl; CH3 generated by reaction of F with CH4.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 5.93E-11
300 6.12E-11
400 6.37E-11
500 6.63E-11
600 6.88E-11
700 7.11E-11
800 7.33E-11
900 7.53E-11
1000 7.73E-11
1100 7.91E-11
1200 8.09E-11
1300 8.26E-11
1400 8.42E-11
1500 8.57E-11
1600 8.72E-11
1700 8.86E-11
1800 9.00E-11
1900 9.13E-11
2000 9.26E-11