The dissociative adsorption of hydrogen: Two-, three-, and four-dimensional quantum simulations

Ulrik Nielsen, David Halstead, Stephen Holloway, Jens Kehlet Nørskov

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Abstract

A quantum wave packet calculation for the activated dissociative adsorption of H2 is presented. Restricting the motion of the molecule to lie within a plane normal to the surface we have treated all four molecular degrees of freedom exactly. We compare results obtained using two-, three-, and four-dimensional simulations on the same potential and show that by restricting the molecular orientation, important dynamical effects are lost. The potential employed in the calculations has been obtained using the effective medium approximation. In the simulations it has been possible to treat dissociation, rotations and diffraction on an equal footing. By including a rotational degree of freedom, it is seen that strong orientational effects occur near to the transition state and result in an anisotropic selectivity in the dissociation. By examining the state-to-state scattering probabilities, it is possible to use the nonreacting (scattered) fraction to provide information on the reactive potential energy surface. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
Original languageEnglish
JournalJournal of Chemical Physics
Volume93
Issue number4
Pages (from-to)2879-2884
ISSN0021-9606
DOIs
Publication statusPublished - 1990

Bibliographical note

Copyright (1990) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics

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