Quantum dynamics study of the K+HF(v=0-2, j=0) -> KF + H reaction and comparison with quassiclassical trajectory results

  1. Mayneris, J. 3
  2. Martínez, R. 4
  3. Hernando, J. 2
  4. Gray, S.K. 1
  5. González, M. 3
  1. 1 Argonne National Laboratory
    info

    Argonne National Laboratory

    Lemont, Estados Unidos

    ROR https://ror.org/05gvnxz63

  2. 2 Universitat Autònoma de Barcelona
    info

    Universitat Autònoma de Barcelona

    Barcelona, España

    ROR https://ror.org/052g8jq94

  3. 3 Universitat de Barcelona
    info

    Universitat de Barcelona

    Barcelona, España

    ROR https://ror.org/021018s57

  4. 4 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

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Zeitschrift:
Journal of Chemical Physics

ISSN: 0021-9606

Datum der Publikation: 2008

Ausgabe: 128

Nummer: 14

Seiten: 144302

Art: Artikel

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DOI: 10.1063/1.2850887 SCOPUS: 2-s2.0-42149115030 WoS: WOS:000255470300024 GOOGLE SCHOLAR

Andere Publikationen in: Journal of Chemical Physics

Ziele für nachhaltige Entwicklung

Projekte im Zusammenhang

Estudio teórico y experimental de la dinámica y cinética de reacciones químicas. Química atmosférica, procesos de combustión y algunas aplicaciones a sistemas con un número elevado de átomos.

2005/00068/001

Zusammenfassung

Extensive quantum real wave packet calculations within the helicity decoupling approximation are used to analyze the influence of the HF vibrational excitation on the K+HF (v=0-2,j=0) →KF+H reaction. Quantum reaction probabilities P and reaction cross sections are compared with corresponding quasiclassical trajectory (QCT) results. Disregarding threshold regions for v=0 and 1 (v=2 has no threshold), both approaches lead to remarkably similar results, particularly for , validating the use of the QCT method for this system. When moving from v=0 to v=1 there is a large increase in P and , as expected for a late barrier system. For v=2 the reaction becomes exoergic and P≈0.95 (with the exception of large total angular momenta where centrifugal barriers play a role). While substantial vibrational enhancement of the reactivity is thus seen, it is still quite less than that inferred from experimental data in the intermediate and high collision energy ranges. The origin of this discrepancy is unclear. © 2008 American Institute of Physics.