The dynamics of the O(1D) + N2O --> NO + NO reaction revisited. A QCT study on model potential energy surfaces

  1. González, M. 1
  2. Troya, D. 2
  3. Puyuelo, M.P. 2
  4. Sayós, R. 1
  5. Enríquez, P.A. 2
  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

Zeitschrift:
Chemical Physics Letters

ISSN: 0009-2614

Datum der Publikation: 1999

Ausgabe: 300

Nummer: 5

Seiten: 603-612

Art: Artikel

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DOI: 10.1016/S0009-2614(98)01424-9 SCOPUS: 2-s2.0-0001205761 WoS: WOS:000078555700014 GOOGLE SCHOLAR

Andere Publikationen in: Chemical Physics Letters

Ziele für nachhaltige Entwicklung

Zusammenfassung

The dynamics of the O(1D)+N2O→NO+NO reaction has been studied using the quasiclassical trajectory (QCT) method on three different triatomic LEPS (London-Eyring-Polanyi-Sato) potential energy surfaces (PES) model. The NO present in the target N2O molecule has been treated as an atom of 30.0 a.m.u. On the basis of the experimental vibrational distributions and QCT results it is suggested that the NO(v′=16, 17)+NO(v′=0) state-specific reaction channel is not majoritary. However, is about this channel that most of the reaction dynamics information is available. A quite good description of the dynamics of this specific channel has been obtained. We have also shown that for a very exoergic reaction without a strong kinematic constraint, like the one under consideration, the j′=αl angular momenta correlation, with α being a constant, can occur if the PES has no barrier or a negligible one along the minimum energy path and is highly isotropic.