k_inf = 5.40E+11 T^0.45 exp(-2600 cal/mol /RT) cm3/mol s
F_cent = (1-0.758) exp(-T/94) + 0.758 exp(-T/1555) + exp(-4200/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) = 3.0 kcal/mol
delta-H(0 K) = -20.7 kcal/mol
<delta E> = 0.20 kcal/mol
The Lennard-Jones parameters: sigma(CH3O-N2) = 3.72 A, epsilon = 183 K
I+/I = 2.7 (for Waage-Rabinovitch correction)
v = 3320, 3320, 3220, 1660, 1600, 1580, 1160, 1060, 720 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 -25.1 -22.3 9.00E+08 6.82E-07 1.32E+15 500 -27.0 -23.0 1.92E+09 3.34E+00 5.76E+08 1000 -28.4 -24.0 5.57E+08 6.38E+04 8.72E+03 1500 -28.8 -24.4 1.34E+08 5.91E+05 2.27E+02 2000 -28.8 -24.4 4.08E+07 1.05E+06 3.90E+01 2500 -28.7 -24.2 1.51E+07 1.05E+06 1.43E+01 3000 -28.6 -23.9 6.42E+06 8.37E+05 7.67E+00 ______________________________________________________________________ PRESSURE = 1 atm N2 ______________________________________________________________________ Temp delta-S delta-H kf kr Keq (K) (cal/mol K) (kcal/mol) ----(mol,cm3,s)----- (cm3/mol) ______________________________________________________________________ 300 -25.1 -22.3 7.38E+09 5.59E-06 1.32E+15 500 -27.0 -23.0 1.71E+10 2.96E+01 5.76E+08 1000 -28.4 -24.0 5.21E+09 5.98E+05 8.72E+03 1500 -28.8 -24.4 1.27E+09 5.61E+06 2.27E+02 2000 -28.8 -24.4 3.92E+08 1.00E+07 3.90E+01 2500 -28.7 -24.2 1.46E+08 1.02E+07 1.43E+01 3000 -28.6 -23.9 6.28E+07 8.18E+06 7.67E+00 ______________________________________________________________________ PRESSURE = 10 atm N2 ______________________________________________________________________ Temp delta-S delta-H kf kr Keq (K) (cal/mol K) (kcal/mol) ----(mol,cm3,s)----- (cm3/mol) ______________________________________________________________________ 300 -25.1 -22.3 3.09E+10 2.34E-05 1.32E+15 500 -27.0 -23.0 1.06E+11 1.84E+02 5.76E+08 1000 -28.4 -24.0 4.49E+10 5.15E+06 8.72E+03 1500 -28.8 -24.4 1.16E+10 5.11E+07 2.27E+02 2000 -28.8 -24.4 3.67E+09 9.40E+07 3.90E+01 2500 -28.7 -24.2 1.39E+09 9.74E+07 1.43E+01 3000 -28.6 -23.9 6.06E+08 7.90E+07 7.67E+00 ______________________________________________________________________