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

Yici Zhang, Zhemin Tan, Haiyan Zhang, Qinggang Zhang, John Z.H. Zhang

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish (US)
Pages (from-to)191-197
Number of pages7
JournalChemical Physics
Volume252
Issue number1-2
DOIs
StatePublished - Jan 15 2000

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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