Mechanism and Kinetics of CH3+NO Reaction

The reaction mechanism of CH3 radical with NO was investigated at G2(B3LYP/MP2/CC) level. The equilibrium geometries, harmonic frequencies and energies of various stationary points on the potential energy surfaces have been calculated in the lowest singlet states. Various possible reaction pathways and reaction mechanism were probed in details. Transition-State-RRKM theory calculations for the reaction successfully describe the temperature and pressure dependences. The branching ration is calculated in the range of 300-2500 K. The contribution of stabilization of adducts to the reaction rate constant was discussed. The calculations provide a well consistent description for the previous experimental work.