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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 + He + Cl → CH3Cl + He
Reaction order:
3
Temperature:
200 - 2000
K
Pressure: 1.33E-5 - 133 bar
Rate expression:
6.27x10-27 [cm6/molecule2 s] (T/298 K)-4.67 e-7034 [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)
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) [cm6/molecule2 s] |
|---|---|
| 200 | 5.87E-28 |
| 300 | 3.62E-28 |
| 400 | 1.91E-28 |
| 500 | 1.03E-28 |
| 600 | 5.83E-29 |
| 700 | 3.47E-29 |
| 800 | 2.16E-29 |
| 900 | 1.40E-29 |
| 1000 | 9.43E-30 |
| 1100 | 6.52E-30 |
| 1200 | 4.63E-30 |
| 1300 | 3.37E-30 |
| 1400 | 2.49E-30 |
| 1500 | 1.88E-30 |
| 1600 | 1.44E-30 |
| 1700 | 1.12E-30 |
| 1800 | 8.82E-31 |
| 1900 | 7.03E-31 |
| 2000 | 5.65E-31 |