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 se ction are calculated, and the rate constants obtained are in reasonably goo d agreement with experimental measurement. Although a deep well is present in the potential surface, no long-lived resonances are found from the dynam ics 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 carri ed out by transforming the scattering result to stereodynamics (SD) represe ntation at zero total angular momentum. The SD result shows that the C+CH r eaction proceeds from almost all attack angles with a preference for attack ing at the C side of CH (molecule or radical) by the carbon atom. (C) 2001 American Institute of Physics.