Time-dependent quantum wave packet study of the C+CH reaction

The quantum dynamics of the C+CH reaction has been studied by means of time-dependent quantum wave packet calculation on 1A' potential energy surface. Initial state- specific total reaction probabilities and integral cross section are calculated, and the rate constants obtained are in reasonably good agreement with experimental measurement. Although a deep well is present in the potential surface, no long-lived resonances are found from the dynamics calculation and the reaction proceeds by a direct mechanism, similar to that of O(D-1)+H-2 reaction. Stereodynamics study of the reaction is carried out by transforming the scattering result to stereodynamics (SD) representation at zero total angular momentum. The SD result shows that the C+CH reaction proceeds from almost all attack angles with a preference for attacking at the C side of CH (molecule or radical) by the carbon atom. (C) 2001 American Institute of Physics.