The theoretical investigations on mechanisms and kinetics of the atmospheric CH3CHNH + O(3P) reaction

The mechanisms and kinetics for the CH3CHNH + O(3P) reaction were studied by quantum chemistry methods. The geometry was optimized at the B3LYP/6-311++G(d,p) level, and the single point energy was refined at the G4 level. The results reveal that the dominant product is CH3CNH + OH; and the subdominant one is CH3CHO + NH. Kinetic calculations show that the total rate constant is positive temperature dependent and pressure independent. It is speculated that the reaction with oxygen atom should be the main remove way of CH3CHNH in the atmosphere. The total rate constant is fitted to a three-parameter expression at 200–2000 K: k = 2.46× 10−17T2.01 exp(−1165.5/T) in cm3 molecule−1 s−1.