A QCT study of the cross section, energy and angular distributions of the OH+D2 -> HOD+D reaction at ET=0.28 eV on the YZCL2 surface.

  1. Sierra, J.D. 1
  2. Enríquez, P.A. 1
  3. Troya, D. 2
  4. González, M. 3
  1. 1 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  2. 2 Virginia Tech - Wake Forest University
    info

    Virginia Tech - Wake Forest University

    Blacksburg, Estados Unidos

    ROR https://ror.org/01q1y4t48

  3. 3 Universitat de Barcelona
    info

    Universitat de Barcelona

    Barcelona, España

    ROR https://ror.org/021018s57

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Revista:
Chemical Physics Letters

ISSN: 0009-2614

Año de publicación: 2004

Volumen: 399

Número: 4

Páginas: 527-533

Tipo: Artículo

DOI: 10.1016/J.CPLETT.2004.10.013 SCOPUS: 2-s2.0-10944262769 WoS: WOS:000225389800044 GOOGLE SCHOLAR

Otras publicaciones en: Chemical Physics Letters

Repositorio institucional: lock_openAcceso abierto Editor

Resumen

Reaction cross-section, product energy and angular distributions for the OH + D 2 → HOD + D reaction have been calculated using the quasiclassical trajectory method with the recently developed YZCL2 potential energy surface at 0.28 eV collision energy. Although the calculated cross-section, σ r = 0.077 ± 0.002 Å 2, underestimates the experimental value, σ r = 0.22 ± 0.05 Å 2, it compares better with experiment than earlier surfaces. Calculated HOD vibrational distributions, product translational and angular distributions are also compared with experiments and with estimates of earlier surfaces. Overall, the YZCL2 surface provides a somewhat better match with experiments than earlier surfaces, but integration of trajectories is about one thousand times slower. © 2004 Elsevier B.V. All rights reserved.