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 representations (DVR) for radial coordinate and a renormalized angular quadrature scheme are applied in the wavepacket propagation in order to save computer memory. We employ an energy projection method to extract reaction probabilities for a whole range of energies from the single wavepacket propagation. The influence of the initial rovibrational effects to the reaction probabilities is discussed. The reaction probabilities together with the cross-section and rate constant results are given. (C) 2000 Elsevier Science B.V.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry