Quasiclassical trajectory study of the H+HCN ® H2+CN reaction
- Troya, D. 2
- Baños, I. 2
- González, M. 1
- Wu, G. 3
- Ter Horst, M.A. 3
- Schatz, G.C. 3
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1
Universitat de Barcelona
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2
Universidad de La Rioja
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3
University of Northwestern
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ISSN: 0021-9606
Year of publication: 2000
Volume: 113
Issue: 15
Pages: 6253-6263
Type: Article
More publications in: Journal of Chemical Physics
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. © 2000 American Institute of Physics.