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Author(s):   Louis, F.; Allison, T.C.; Gonzalez, C.A.; Sawerysyn, J.-P.
Title:   Computatuonal Study of the Reactions of Methane with XO Radicals (X=F,Cl, or Br): Implications in Combustion Chemistry
Journal:   J. Phys. Chem. A
Volume:   105
Page(s):   4284 - 4289
Year:   2001
Reference type:   Journal article
Squib:   2001LOU/ALL4284-4289

Reaction:   CH4 + OF·CH3 + HOF
Reaction order:   2
Temperature:   700 - 2500 K
Rate expression:   5.32x10-14 [cm3/molecule s] (T/298 K)2.84 e-44690 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Geometry optimization and vibrational frequency calculations at the QCISD using the aug-cc-pVTZ basis set. Rate constants calculated over the 700 - 2500 K temperature range using canonical transition-state theory with a Wigner tunneling correction.
Calculations carried out at the PMP4(SDTQ) level of theory gave A = 1.9 x 10-20cm3s-1, n = 2.65, and E/R = 4920 K.
Calculations carried out at the B3LYP level of theory gave A = 6.0 x 10-21cm3s-1, n = 2.83, and E/R = 4495 K.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
700 2.78E-16
800 1.06E-15
900 3.13E-15
1000 7.67E-15
1100 1.64E-14
1200 3.15E-14
1300 5.58E-14
1400 9.26E-14
1500 1.45E-13
1600 2.19E-13
1700 3.16E-13
1800 4.44E-13
1900 6.05E-13
2000 8.07E-13
2100 1.05E-12
2200 1.35E-12
2300 1.70E-12
2400 2.12E-12
2500 2.60E-12