Ab initio study of the O(1D) + CH4(X1A1)?OH(X2?) + CH3(X2A?2) reaction: Ground and excited potential energy surfaces

  1. Hernando, J. 13
  2. Millán, J. 2
  3. Sayós, R. 3
  4. González, M. 3
  1. 1 University of Twente
    info

    University of Twente

    Enschede, Holanda

    ROR https://ror.org/006hf6230

  2. 2 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  3. 3 Universitat de Barcelona
    info

    Universitat de Barcelona

    Barcelona, España

    ROR https://ror.org/021018s57

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Revista:
Journal of Chemical Physics

ISSN: 0021-9606

Año de publicación: 2003

Volumen: 119

Número: 18

Páginas: 9504-9512

Tipo: Artículo

DOI: 10.1063/1.1615766 SCOPUS: 2-s2.0-0345098395 WoS: WOS:000186138700022 GOOGLE SCHOLAR

Otras publicaciones en: Journal of Chemical Physics

Resumen

A new ab initio study of reaction which focused not only on the description of the ground potential energy surfaces (PES) of the system, but also on the characterization of the first excited one, which also adiabatically correlate reactants and products was described. The study casts some light on those features of the 11A PES that could not be unambiguously described in previous works, due to limitations of the ab initio methods employed. Moreover, it was possible to analyze the role of the excited PESs of the system.