Influence of molecular vibrations on dissociative adsorption

Details Influence of molecular vibrations on dissociative adsorption Influence of molecular vibrations on dissociative adsorption

1996-07-10

arxiv.org/abs/mtrl-th/9607006v1

Physics

Condensed Matter

Materials Science

RevTex, 14 pages, 5 figures, in uufiles form, to appear in Chem. Phys. Lett

Scientific paper

10.1016/0009-2614(96)00489-7

The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-activated pathways, it is shown that large vibrational effects exist and that they are not due to a strongly curved reaction path and a late dissociation-hindering minimum barrier, as was previously assumed. Instead, they are caused by the lowering of the H-H vibrational frequency during the dissociation and the multi-dimensionality of the potential energy surface. Still there are quantitative discrepancies between theory and experiment identified.

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