Collision energy effects on the dynamics of the reaction O(3P) + CH4(X 1A1) --> OH(X2P) + CH3(X2A").

  1. Sayós, R. 2
  2. Hernando, J. 2
  3. Puyuelo, M.P. 1
  4. Enríquez, P.A. 1
  5. González, M. 2
  1. 1 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  2. 2 Universitat de Barcelona
    info

    Universitat de Barcelona

    Barcelona, España

    ROR https://ror.org/021018s57

Revista:
Chemical Physics Letters

ISSN: 0009-2614

Any de publicació: 2001

Volum: 341

Número: 5

Pàgines: 608-618

Tipus: Article

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DOI: 10.1016/S0009-2614(01)00518-8 SCOPUS: 2-s2.0-0001675939 GOOGLE SCHOLAR

Altres publicacions en: Chemical Physics Letters

Repositori institucional: lock_openAccés obert Editor

Objectius de Desenvolupament Sostenible

Resum

A study of the collision energy effects on the dynamics of the title reaction was performed using the quasi-classical trajectories (QCT) method and an analytical triatomic potential energy surface recently derived by our group. Scalar and two-vector properties of the reaction were analysed in terms of the collision energy. The results obtained can be rationalised in terms of the coexistence of reactive trajectories with rebound and non-rebound features, both corresponding to an abstraction reaction mechanism. Future work should account for both the full dimensionality of the system and the possibility of quantum effects. © 2001 Elsevier Science B.V.