Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2

Using a wave packet method, state-to-state inelastic transition probabilities and initial state specified total reaction probabilities are calculated for the title system (J=0) on a recent ab initio potential energy surface. Both the inelastic and reactive scattering probabilities are found to be strongly oscillatory, indicative of the involvement of long-lived resonances that are supported by a deep CH2 well. The oscillation becomes less pronounced at higher collision energies and with internal excitation of the reactant molecule. The reaction from the (nu(i)=0, j(i)=0) initial state is clearly dominated by the insertion pathway, and this dominance is largely unaffected by the excitation of the reactant rotation or vibration. In addition, low-lying vibrational states of CH2 have been determined and compared with spectroscopic data. (C) 2003 American Institute of Physics.