Artículo
Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface
Fecha de publicación:
02/2000
Editorial:
Royal Society of Chemistry
Revista:
Physical Chemistry Chemical Physics
ISSN:
1463-9076
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the OH + H2 ⇆ H2O + H reaction. An arrangement channel hyperspherical coordinate method is used. A new potential energy surface due to Ochoa and Clary is employed. The results agree well with those calculated using the rotating bond approximation (RBA) and the quasi-classical trajectory (QCT) method. 6D quantum, RBA and QCT calculations of rate constants for the OH + H2 reaction agree well with experiment. In addition, RBA calculations of differential cross sections for the OH + D2 → HOD + D reaction and the photodetachment spectrum for H3O- also agree well with experiment. These results suggest that the new potential surface is reliable for this reason.
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Pogrebnya, Sergei K.; Palma, Juliana Isabel; Clary, David C.; Echave, Julián; Quantum scattering and quasi-classical trajectory calculations for the H2 + OH ⇆ H2O + H reaction on a new potential surface; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 2; 4; 2-2000; 693-700
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