Quasiclassical trajectory study of the H+HCN ® H2+CN reaction

  1. Troya, D. 2
  2. Baños, I. 2
  3. González, M. 1
  4. Wu, G. 3
  5. Ter Horst, M.A. 3
  6. Schatz, G.C. 3
  1. 1 Universitat de Barcelona
    info

    Universitat de Barcelona

    Barcelona, España

    ROR https://ror.org/021018s57

  2. 2 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  3. 3 University of Northwestern
    info

    University of Northwestern

    Saint Paul, Estados Unidos

    ROR https://ror.org/019t2rq07

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Revue:
Journal of Chemical Physics

ISSN: 0021-9606

Année de publication: 2000

Volumen: 113

Número: 15

Pages: 6253-6263

Type: Article

SCOPUS: 2-s2.0-0342521506 WoS: WOS:000089635200028 GOOGLE SCHOLAR

D'autres publications dans: Journal of Chemical Physics

Résumé

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.