Quantum dynamics study of H+N H3 → H2 +N H2 reaction

Xu Qiang Zhang, Qian Cui, John Z.H. Zhang, Ke Li Han

Research output: Contribution to journalArticlepeer-review

Abstract

We report in this paper a quantum dynamics study for the reaction H+N H3 →N H2 + H2 on the potential energy surface of Corchado and Espinosa-Garcia [J. Chem. Phys. 106, 4013 (1997)]. The quantum dynamics calculation employs the semirigid vibrating rotor target model [J. Z. H. Zhang, J. Chem. Phys. 111, 3929 (1999)] and time-dependent wave packet method to propagate the wave function. Initial state-specific reaction probabilities are obtained, and an energy correction scheme is employed to account for zero point energy changes for the neglected degrees of freedom in the dynamics treatment. Tunneling effect is observed in the energy dependency of reaction probability, similar to those found in H+C H4 reaction. The influence of rovibrational excitation on reaction probability and stereodynamical effect are investigated. Reaction rate constants from the initial ground state are calculated and are compared to those from the transition state theory and experimental measurement.

Original languageEnglish (US)
Article number234304
JournalJournal of Chemical Physics
Volume126
Issue number23
DOIs
StatePublished - 2007

ASJC Scopus subject areas

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

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