Influence of molecular vibrations on dissociative adsorption
mtrl-th
2009-10-30 v1 Materials Science
Abstract
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.
Keywords
Cite
@article{arxiv.mtrl-th/9607006,
title = {Influence of molecular vibrations on dissociative adsorption},
author = {Axel Gross and Matthias Scheffler},
journal= {arXiv preprint arXiv:mtrl-th/9607006},
year = {2009}
}
Comments
RevTex, 14 pages, 5 figures, in uufiles form, to appear in Chem. Phys. Lett