Time dependent quantum dynamics study of the O+ + H2(v=0,j=0) -> OH+ + H ion-molecule reaction and isotopic variants (D2, HD).

  1. Martínez, R. 3
  2. Sierra, J.D. 3
  3. Gray, S.K. 1
  4. González, M. 2
  1. 1 Argonne National Laboratory
    info

    Argonne National Laboratory

    Lemont, Estados Unidos

    ROR https://ror.org/05gvnxz63

  2. 2 Universitat de Barcelona
    info

    Universitat de Barcelona

    Barcelona, España

    ROR https://ror.org/021018s57

  3. 3 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

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Revista:
Journal of Chemical Physics

ISSN: 0021-9606

Año de publicación: 2006

Volumen: 125

Número: 16

Páginas: 1-7

Tipo: Artículo

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DOI: 10.1063/1.2359727 SCOPUS: 2-s2.0-33750481221 WoS: WOS:000241722000017 GOOGLE SCHOLAR

Otras publicaciones en: Journal of Chemical Physics

Objetivos de desarrollo sostenible

Proyectos relacionados

Estudio teórico y experimental de la dinámica y cinética de reacciones químicas. Química atmosférica, procesos de combustión y algunas aplicaciones a sistemas con un número elevado de átomos.

2005/00068/001

Resumen

The time dependent real wave packet method using the helicity decoupling approximation was used to calculate the cross section evolution with collision energy (excitation function) of the O+ + H2 (v=0,j=0) →O H+ +H reaction and its isotopic variants with D2 and HD, using the best available ab initio analytical potential energy surface. The comparison of the calculated excitation functions with exact quantum results and experimental data showed that the present quantum dynamics approach is a very useful tool for the study of the selected and related systems, in a quite wide collision energy interval (approximately 0.0-1.1 eV), involving a much lower computational cost than the quantum exact methods and without a significant loss of accuracy in the cross sections.© 2006 American Institute of Physics.