Artículo
A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism
Fecha de publicación:
09/2011
Editorial:
Elsevier Science
Revista:
Chemical Physics Letters
ISSN:
0009-2614
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Rate constants for the planar H + HD → H2 + D reaction with J = 0 have been calculated employing reduced dimensionality, mixed quantum/classical and full quantum computations based on the flux-flux correlation function formalism. It has been found that reduced dimensionality and mixed quantum/classical calculations afford quite similar results. This suggests that, for direct reactions occurring in the gas phase, there is no advantage in using the more involved mixed quantum/classical approach. On the other hand, the comparison between approximate and accurate results indicates that both, reduced dimensionality and mixed quantum/classical approaches, work well at medium and high temperatures. As expected, they fail at very low temperatures where tunnelling prevails.
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Clavero, Esteban Dario; Palma, Juliana Isabel; A comparison between reduced dimensionality and mixed quantum/classical evaluations of k(T) using the flux-flux correlation function formalism; Elsevier Science; Chemical Physics Letters; 513; 1-3; 9-2011; 139-144
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