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

摘要

The quantum dynamics of the C+CH reaction has been studied by means of time-dependent quantum wave packet calcualtion on 1A' potential energy surface. Initial state-specific total reaction probabilities and itnegral cross section are calculated, and the rate constants obtained are in reasonably good agreement with experimental measurements. Although a deep well is present in th potential surface, no long-lived resonances are found from the dynamics calculation and the raction proceeds by a direct mechanism, similar to that of O(~1D)+H_2 reaction. Stereodynamics study of the reaction is carried out by transorming the scattering result to stereodynamics (SD) representation at zero total angular momentum. The SD results shows that the C+CH reaction proceeds from almost all attack angles with a preference for attacking at the C sdie of CH (molecule or radical) by the carbon atom