Ab-initio analytical potential energy surface and quasiclassical trajectory study of the O+(4S) + H2 (X1Sigma+g) --> OH+(X 3Sigma-) + H (2S) reaction

  1. Martínez, R. 1
  2. Millán, J. 1
  3. 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:
Journal of Chemical Physics

ISSN: 0021-9606

Año de publicación: 2004

Volumen: 120

Número: 10

Páginas: 4705-4714

Tipo: Artículo

DOI: 10.1063/1.1638735 SCOPUS: 2-s2.0-12144291711 WoS: WOS:000189355800019 GOOGLE SCHOLAR

Otras publicaciones en: Journal of Chemical Physics

Resumen

An analytical representation for the potential energy surface of the O +(4S)+ H2(X1∑+ g system was developed. The quasiclassical trajectory method was used for rate constant calculations for this reaction and its isotopic variants. The degree of validity of a widely used simple capture model was analyzed. The results show that the potential energy surface appears to be suitable for kinetics and dynamics studies.