Time-dependent quantum dynamics study of the C plus CH reaction on the 2A ' surface

Three-dimensional time-dependent quantum wave packet calculation was carrie d out to study the dynamics of the C + CH reaction on the 2A ' potential en ergy surface. The energy dependence of the calculated total reaction probab ilities exhibits no long-lived resonance despite the presence of a deep wel l, a feature similar to that on the 1A(2) surface. The effect of initial vi brational and rotational excitation of the reagent on reactivity is investi gated, and the reaction rate constants and integral cross sections are calc ulated and compared with quasiclassical trajectory results. This study show s that results of the quantum calculation are generally in good agreement w ith the QCT results and the difference is relatively small. The analysis of stereodynamics indicates that the C + CH reaction could occur within a wid e range of the attack angle. The C side of the product CH (molecule or radi cal) is the slight favorite side for the reactive attack.