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
Argitalpen urtea: 2000
Alea: 113
Zenbakia: 15
Orrialdeak: 6253-6263
Mota: Artikulua
Beste argitalpen batzuk: Journal of Chemical Physics
Laburpena
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.