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Author(s):   Zhang, Q.Z.; Zhang, R.Q.; Chan, K.S.; Bello, I.
Title:   Ab initio and variational transition state approach to beta-C3N4 formation: Kinetics for the reaction of CH3NH2 with H
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   9112 - 9117
Year:   2005
Reference type:   Journal article
Squib:   2005ZHA/ZHA9112-9117

Reaction:   CH3NH2 + → Products + H2
Reaction order:   2
Temperature:   200 - 3000 K
Rate expression:   4.35x10-13 [cm3/molecule s] (T/298 K)3.44 e-10171 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. Abstraction from the CH3 group is the dominant channel at all temperatures.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 2.43E-16
300 7.54E-15
400 5.62E-14
500 2.23E-13
600 6.29E-13
700 1.43E-12
800 2.82E-12
900 5.01E-12
1000 8.24E-12
1100 1.28E-11
1200 1.89E-11
1300 2.69E-11
1400 3.72E-11
1500 5.00E-11
1600 6.57E-11
1700 8.46E-11
1800 1.07E-10
1900 1.34E-10
2000 1.65E-10
2100 2.01E-10
2200 2.42E-10
2300 2.89E-10
2400 3.42E-10
2500 4.01E-10
2600 4.68E-10
2700 5.42E-10
2800 6.25E-10
2900 7.15E-10
3000 8.15E-10