Time-dependent quantum dynamics study of reactive scattering of the HD plus CN system in the potential averaged 5D model

Time-dependent (TD) quantum wavepacket calculation for the HD + CN reaction has been carried out on a new potential energy surface (denoted TSH3) with the potential averaged five dimensions (PA5D) model. Discrete variable rep resentations (DVR) for radial coordinate and a renormalized angular quadrat ure scheme are applied in the wavepacket propagation in order to save compu ter memory. We employ an energy projection method to extract reaction proba bilities for a whole range of energies from the single wavepacket propagati on. The influence of the initial rovibrational effects to the reaction prob abilities is discussed. The reaction probabilities together with the cross- section and rate constant results are given. (C) 2000 Elsevier Science B.V. All rights reserved.