Time-dependent quantum wave packet study of H+HCN→H2+CN reaction

Wan Yong Ma, Ke Li Han, Ming L. Wang, John Zhang

Research output: Contribution to journalArticle

Abstract

Time-dependent quantum dynamics studies were performed for the H+HCN reaction using semirigid vibrating rotor target (SVRT) and the pseudo atom-diatom (PAD) models. Total reaction probabilities were calculated from the initial ground state of the reagent. The dynamical result from the SVRT calculation was compared with that from a PAD calculation. The results from the two calculations were found to be close to each other with some differences at high collision energies.

Original languageEnglish (US)
Pages (from-to)172-176
Number of pages5
JournalJournal of Chemical Physics
Volume117
Issue number1
DOIs
StatePublished - Jul 1 2002

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Wave packets
wave packets
algae
rotors
Rotors
Atoms
Ground state
reagents
atoms
collisions
ground state
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Time-dependent quantum wave packet study of H+HCN→H2+CN reaction. / Ma, Wan Yong; Han, Ke Li; Wang, Ming L.; Zhang, John.

In: Journal of Chemical Physics, Vol. 117, No. 1, 01.07.2002, p. 172-176.

Research output: Contribution to journalArticle

Ma, Wan Yong ; Han, Ke Li ; Wang, Ming L. ; Zhang, John. / Time-dependent quantum wave packet study of H+HCN→H2+CN reaction. In: Journal of Chemical Physics. 2002 ; Vol. 117, No. 1. pp. 172-176.
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