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

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

Research output: Contribution to journalArticlepeer-review


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
Issue number1
StatePublished - Jul 1 2002

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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