Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')

Abstract

We studied the effects of collision energy (ET) on the dynamics of the title reaction using the quasiclassical trajectory method on an analytical triatomic potential energy surface we had derived for this system. We compared the dependence of the scalar and two-vector properties of the reaction on ET with experimental data and obtained a quite good agreement. The results can be explained in terms of the coexistence of two microscopic reaction mechanisms: insertion and abstraction. The former mechanism is the most important one, although the contribution of the latter increases with ET.