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 Zhang

Research output: Contribution to journalArticle

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

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Scattering
scattering
Potential energy surfaces
memory (computers)
propagation
Rate constants
quadratures
Data storage equipment
projection
potential energy
energy
cross sections

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Time-dependent quantum dynamics study of reactive scattering of the HD + CN system in the potential averaged 5D model. / Zhang, Yici; Tan, Zhemin; Zhang, Haiyan; Zhang, Qinggang; Zhang, John.

In: Chemical Physics, Vol. 252, No. 1-2, 15.01.2000, p. 191-197.

Research output: Contribution to journalArticle

Zhang, Yici ; Tan, Zhemin ; Zhang, Haiyan ; Zhang, Qinggang ; Zhang, John. / Time-dependent quantum dynamics study of reactive scattering of the HD + CN system in the potential averaged 5D model. In: Chemical Physics. 2000 ; Vol. 252, No. 1-2. pp. 191-197.
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