CH + CO (+M) -> HCCO (+M)

k_inf = 5.00E+13 cm3/mol s

F_cent = (1-0.576) exp(-T/237) + 0.576 exp(-T/1652) + exp(-5069/T)

Third-body efficiencies:

N2                    1.0 
H2     Enhanced by    2.0 
H2O    Enhanced by    6.0 
CH4    Enhanced by    2.0 
CO     Enhanced by    1.5 
CO2    Enhanced by    2.0 
C2H6   Enhanced by    3.0 
AR     Enhanced by    0.7 

SOURCE:

Results of an RRKM calculation based on the recombination rate data of Berman et al. (1982) and the decomposition rate data of Frank et al. (1988).

k_o and F_cent were calculated by RRKM theory using the parameters:
delta-E(0 K) = 0.0 kcal/mol
delta-H(0 K) = -71.8 kcal/mol
<delta E> = 0.30 kcal/mol
The Lennard-Jones parameters: sigma (HCCO-N2) = 4.16 A, epsilon = 160 K
I+/I = 6.0 (for Waage-Rabinovitch correction)
Active molecular K-rotor I = 0.578 amu-A^2, sigma = 1
v = 3290, 1967, 1063, 730, 610, 380 cm^(-1)

k_inf was estimated from transition state theory calculations using:
v = 2733, 2143 cm^(-1)
Active K-rotor I = 0.587 amu-A^2, sigma = 1
2-D hindered rotors, I = 2.2, 0.29 amu-A^2 (94%), sigma = 1,1

COMMENTS:

At 500 K in 100 torr Ar, Berman et al. (1982) measured k = 1.5E12 cm3/mol s. Calculation gives 0.6E12 cm3/mol s.
At 1600 K in 2 atm Ar, Frank et al. (1988) measured k = 6.0E7 cm3/mol s for decomposition, and the calculation and GRI-Mech expression give 1.2E8 cm3/mol s.

The pressure broadening is expressed in the Troe form.

REFERENCES:

Berman et al. (1982)

Berman, M.R., Fleming, J.W., Harvey, A.B., and Lin, M.C. (1982) 19th Symposium (International) on Combustion, p. 73.

Frank et al. (1988)

Frank, P., Bhaskaran, K.A., and Just, Th. (1988) 21st Symposium (International) on Combustion, p. 885.

                        PRESSURE = 0.1 atm N2  
______________________________________________________________________
    Temp      delta-S     delta-H      kf          kr         Keq     
     (K)    (cal/mol K)  (kcal/mol) ----(mol,cm3,s)-----   (cm3/mol)  
______________________________________________________________________
                                                                      
     300       -32.0       -74.0    1.81E+12    9.91E-40    1.83E+51
     500       -32.7       -74.2    5.76E+11    7.31E-19    7.88E+29
    1000       -32.3       -73.9    5.49E+10    5.49E-04    1.00E+14
    1500       -31.9       -73.4    1.10E+10    1.70E+01    6.47E+08
    2000       -31.6       -72.9    3.40E+09    1.82E+03    1.87E+06
    2500       -31.5       -72.6    1.35E+09    2.26E+04    6.00E+04
    3000       -31.4       -72.3    6.35E+08    9.99E+04    6.35E+03
______________________________________________________________________


                        PRESSURE = 1 atm N2    
______________________________________________________________________
    Temp      delta-S     delta-H      kf          kr         Keq     
     (K)    (cal/mol K)  (kcal/mol) ----(mol,cm3,s)-----   (cm3/mol)  
______________________________________________________________________
                                                                      
     300       -32.0       -74.0    1.06E+13    5.79E-39    1.83E+51
     500       -32.7       -74.2    4.12E+12    5.22E-18    7.88E+29
    1000       -32.3       -73.9    4.57E+11    4.57E-03    1.00E+14
    1500       -31.9       -73.4    9.57E+10    1.48E+02    6.47E+08
    2000       -31.6       -72.9    3.04E+10    1.63E+04    1.87E+06
    2500       -31.5       -72.6    1.24E+10    2.07E+05    6.00E+04
    3000       -31.4       -72.3    5.95E+09    9.38E+05    6.35E+03
______________________________________________________________________


                        PRESSURE = 10 atm N2   
______________________________________________________________________
    Temp      delta-S     delta-H      kf          kr         Keq     
     (K)    (cal/mol K)  (kcal/mol) ----(mol,cm3,s)-----   (cm3/mol)  
______________________________________________________________________
                                                                      
     300       -32.0       -74.0    2.67E+13    1.46E-38    1.83E+51
     500       -32.7       -74.2    1.43E+13    1.82E-17    7.88E+29
    1000       -32.3       -73.9    2.86E+12    2.86E-02    1.00E+14
    1500       -31.9       -73.4    7.10E+11    1.10E+03    6.47E+08
    2000       -31.6       -72.9    2.46E+11    1.31E+05    1.87E+06
    2500       -31.5       -72.6    1.07E+11    1.78E+06    6.00E+04
    3000       -31.4       -72.3    5.32E+10    8.38E+06    6.35E+03
______________________________________________________________________