H + CH2CO (+M) -> CH2CHO (+M)

k_inf = 4.865E+11 T^(+.422) exp(+1755 cal/mol /RT) cm3/mol s

F_cent = (1-0.465) exp(-T/201) + 0.564 exp(-T/1773) + exp(-5333/T)

Third-body efficiencies:

SOURCE:

k_inf for the reverse reaction was estimated using Benson's methods as described by Colket et al (1975) with our thermodynamics. k_o and F_c calculated by the

method of Troe (1977).

COMMENTS:

The pressure broadening is expressed in the Troe form.

Parameters used to compute k_o and F_c by Troe's method:

Eo=delta-Ho= -35.0 kcal/mole

< delta-E> (average energy transferred per collision) = 0.30 kcal/mol
The Lennard-Jones parameters: sigma (CH3CHO-N2) = 4.16A, epsilon = 91.5K
I+/I (used to compute the Waage-Rabinovitch correction for rotational energy) = 4.1
v = 3005,2967,2822,1743,1441,1400,1352,1113,867,763,509,150 cm^(-1)

REFERENCES:

Troe (1977)

Troe, J. (1977) J.Chem.Phys. 66, 4745.

Colket et al (1975)

Colket, M.B., Naegeli, D.W., and Glassman, I. (1975) Int. J. Chem. Kinet. 7, 223.

                        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       -21.2       -34.7    5.76E+13    5.33E-12    1.08E+25
     500       -23.3       -35.5    1.30E+13    1.18E-02    1.10E+15
    1000       -25.2       -36.9    8.15E+11    2.88E+04    2.83E+07
    1500       -25.9       -37.6    6.95E+10    8.40E+05    8.27E+04
    2000       -26.1       -38.0    9.66E+09    2.10E+06    4.61E+03
    2500       -26.2       -38.2    1.93E+09    2.28E+06    8.46E+02
    3000       -26.2       -38.3    4.97E+08    8.94E+05    5.56E+02
______________________________________________________________________


                        PRESSURE = 1 atm N2    
______________________________________________________________________
    Temp      delta-S     delta-H      kf          kr         Keq     
     (K)    (cal/mol K)  (kcal/mol) ----(mol,cm3,s)-----   (cm3/mol)  
______________________________________________________________________
                                                                      
     300       -21.2       -34.7    8.78E+13    8.13E-12    1.08E+25
     500       -23.3       -35.5    2.70E+13    2.45E-02    1.10E+15
    1000       -25.2       -36.9    3.05E+12    1.08E+05    2.83E+07
    1500       -25.9       -37.6    4.42E+11    5.34E+06    8.27E+04
    2000       -26.1       -38.0    7.62E+10    1.65E+07    4.61E+03
    2500       -26.2       -38.2    1.69E+10    2.00E+07    8.46E+02
    3000       -26.2       -38.3    4.56E+09    8.20E+06    5.56E+02
______________________________________________________________________


                        PRESSURE = 10 atm N2   
______________________________________________________________________
    Temp      delta-S     delta-H      kf          kr         Keq     
     (K)    (cal/mol K)  (kcal/mol) ----(mol,cm3,s)-----   (cm3/mol)  
______________________________________________________________________
                                                                      
     300       -21.2       -34.7    9.77E+13    9.05E-12    1.08E+25
     500       -23.3       -35.5    3.46E+13    3.15E-02    1.10E+15
    1000       -25.2       -36.9    8.69E+12    3.07E+05    2.83E+07
    1500       -25.9       -37.6    1.80E+12    2.18E+07    8.27E+04
    2000       -26.1       -38.0    4.67E+11    1.01E+08    4.61E+03
    2500       -26.2       -38.2    1.29E+11    1.52E+08    8.46E+02
    3000       -26.2       -38.3    3.91E+10    7.03E+07    5.56E+02
______________________________________________________________________

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