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

Abstract

The rotating bond approximation is modified to enable state-to-state quantum scattering calculations to be performed on the reaction O(³P)+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 CH₄ significantly enhances the reaction cross sections. In addition, the rotational distribution of the CH₃ products shows a propensity for excitation in either even or odd j′ states.

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