Quantum dynamics of the O(3P)+CH4→CH3+OH reaction

The rotating bond approximation is modified to enable state-to-state quantum scattering calculations to be performed on the reaction O(P-3) + CH4 --> CH3 + OH. The umbrella vibrational modes of CH4 and CH3, and the rotational j' states of CH3 are included explicitly in computations on this reaction. A realistic potential energy surface is used (J.C. Corchado, J. Espinosa-Garcia, O. Roberto-Neto, Y.-Y. Chuang and D. G. Truhlar, J. Phys. Chem. A, 1998, 102, 4899). The calculations show that initial excitation of the umbrella mode of CH, significantly enhances the reaction cross sections. In addition, the rotational distribution of the CH, products shows a propensity for excitation in either even or odd j' states.