k_inf = 5.40E+11 T^0.45 exp(-3600 cal/mol /RT) cm3/mol s
F_cent = (1-0.719) exp(-T/103) + 0.719 exp(-T/1291) + exp(-4160/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
k_o and F_cent for N2 are calculated by the method of Troe (1977):
delta-E(0 K) = 4.0 kcal/mol
delta-H(0 K) = -31.0 kcal/mol
<delta E> = 0.30 kcal/mol
The Lennard-Jones parameters: sigma (CH2OH-N2) = 3.72 A, epsilon = 183 K
I+/I = 3.1 (for Waage-Rabinovitch correction)
v = 3640, 3000, 3000, 1460, 1330, 1180, 1050, 900, 420 cm^(-1)
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 -21.4 -29.7 4.05E+09 1.97E-12 2.05E+21 500 -22.2 -29.9 2.26E+10 3.17E-03 7.15E+12 1000 -23.1 -30.6 1.33E+10 3.69E+03 3.61E+06 1500 -23.5 -31.2 3.96E+09 1.30E+05 3.06E+04 2000 -23.8 -31.6 1.37E+09 4.65E+05 2.94E+03 2500 -23.9 -31.9 5.51E+08 7.41E+05 7.44E+02 3000 -24.0 -32.1 2.50E+08 8.19E+05 3.05E+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 -21.4 -29.7 9.61E+09 4.69E-12 2.05E+21 500 -22.2 -29.9 7.46E+10 1.04E-02 7.15E+12 1000 -23.1 -30.6 9.13E+10 2.53E+04 3.61E+06 1500 -23.5 -31.2 3.23E+10 1.05E+06 3.06E+04 2000 -23.8 -31.6 1.20E+10 4.08E+06 2.94E+03 2500 -23.9 -31.9 5.05E+09 6.79E+06 7.44E+02 3000 -24.0 -32.1 2.35E+09 7.72E+06 3.05E+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 -21.4 -29.7 1.46E+10 7.14E-12 2.05E+21 500 -22.2 -29.9 1.60E+11 2.24E-02 7.15E+12 1000 -23.1 -30.6 3.47E+11 9.61E+04 3.61E+06 1500 -23.5 -31.2 1.98E+11 6.48E+06 3.06E+04 2000 -23.8 -31.6 9.09E+10 3.09E+07 2.94E+03 2500 -23.9 -31.9 4.26E+10 5.73E+07 7.44E+02 3000 -24.0 -32.1 2.11E+10 6.92E+07 3.05E+02 ______________________________________________________________________