Exact quantum dynamics study of the O+ + H2(v=0, j=0)-> OH+ + H ion-molecule reaction and comparison with quasiclassical trajectory calculations

  1. Martínez, R. 1
  2. Lucas, J.M. 2
  3. Gimánez, X. 2
  4. Aguilar, A. 2
  5. González, M. 2
  1. 1 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  2. 2 Departament de Química Física, Centre de Recerca en Química Teòrica, Parc Científic de Barcelona, C/Martí i Franqùs 1, 08028 Barcelona, Spain
Revista:
Journal of Chemical Physics

ISSN: 0021-9606

Año de publicación: 2006

Volumen: 124

Número: 14

Páginas: 1-9

Tipo: Artículo

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DOI: 10.1063/1.2179429 SCOPUS: 2-s2.0-34547237036 WoS: WOS:000236796700020 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 close-coupling hyperspherical (CCH) exact quantum method was used to study the title barrierless reaction up to a collision energy (ET) of 0.75 eV, and the results compared with quasiclassical trajectory (QCT) calculations to determine the importance of quantum effects. The CCH integral cross section decreased with ET and, although the QCT results were in general quite similar to the CCH ones, they presented a significant deviation from the CCH data within the 0.2-0.6 eV collision energy range, where the QCT method did not correctly describe the reaction probability. A very good accord between both methods was obtained for the O H+ vibrational distribution, where no inversion of population was found. For the O H+ rotational distributions, the agreement between the CCH and QCT results was not as good as in the vibrational case, but it was satisfactory in many conditions. The k k′ angular distribution showed a preferential forward character, and the CCH method produced higher forward peaks than the QCT one. All the results were interpreted considering the potential energy surface and plots of a representative sampling of reactive trajectories. © 2006 American Institute of Physics.