A quasiclassical trajectory study of the H+HCN→H2+CN reaction dynamics

Diego Troya, Irene Baños, Miguel González, Guosheng Wu, Marc A. Ter Horst, George C Schatz

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Abstract

We present a quasiclassical trajectory study of the title reaction using a potential energy surface that is derived from ab initio calculations, and which has previously been shown to yield accurate dynamical results for the H2+CN reaction. Results presented include integral and differential cross sections, and product vibrational and rotational distributions for ground and vibrational excited HCN. Vector correlations are also discussed. Detailed comparisons with all available experiments are presented, and most of the theoretical results are in excellent agreement with experiment.

Original languageEnglish
Pages (from-to)6253-6263
Number of pages11
JournalJournal of Chemical Physics
Volume113
Issue number15
Publication statusPublished - Oct 15 2000

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Troya, D., Baños, I., González, M., Wu, G., Ter Horst, M. A., & Schatz, G. C. (2000). A quasiclassical trajectory study of the H+HCN→H2+CN reaction dynamics. Journal of Chemical Physics, 113(15), 6253-6263.