'Theoretical study of the dynamics, stereodynamics and microscopic mechanism of the O(1D) + CH4(X1A1) ® OH(X2P) + CH3(X 2A"2) reaction'

  1. González, M. 1
  2. Hernando, J. 1
  3. Puyuelo, M.P. 2
  4. Sayós, R. 1
  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

Revista:
Journal of Chemical Physics

ISSN: 0021-9606

Año de publicación: 2000

Volumen: 113

Número: 16

Páginas: 6748-6759

Tipo: Artículo

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DOI: 10.1063/1.1289823 SCOPUS: 2-s2.0-0034296629 WoS: WOS:000090131300032 GOOGLE SCHOLAR

Otras publicaciones en: Journal of Chemical Physics

Resumen

A previously reported PES (PES 1) and a barrierless new PES (PES2) were employed to study, in the framework of a triatomic mode, the dynamics, stereodynamics and microscopic mechanism of the O(11D)+CH4→OH+CH3 reactions by means of the QCT method. QCT calculations were made at the initial relative translational energy of the experiments. The resultant data were analyzed.