skip to main content

SciTech ConnectSciTech Connect

Title: Exact quantum dynamics study of the O{sup +}+H{sub 2}(v=0,j=0){yields}OH{sup +}+H ion-molecule reaction and comparison with quasiclassical trajectory calculations

The close-coupling hyperspherical (CCH) exact quantum method was used to study the title barrierless reaction up to a collision energy (E{sub T}) 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 E{sub T} 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 OH{sup +} vibrational distribution, where no inversion of population was found. For the OH{sup +} 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 kk{sup '} 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.
Authors:
; ; ; ;  [1] ;  [2]
  1. Departamento de Quimica, Universidad de La Rioja, C/Madre de Dios 51, 26006 Logrono (Spain)
  2. (Spain)
Publication Date:
OSTI Identifier:
20783256
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 124; Journal Issue: 14; Other Information: DOI: 10.1063/1.2179429; (c) 2006 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANGULAR DISTRIBUTION; COMPARATIVE EVALUATIONS; HYDROGEN; HYDROGEN IONS; INTEGRAL CROSS SECTIONS; ION-MOLECULE COLLISIONS; MILLI EV RANGE; OXYGEN; OXYGEN IONS; REACTION KINETICS; ROTATIONAL STATES; VIBRATIONAL STATES