 Quantum dynamics of the dissociation of H 2 on Rh(111)A. Dianat, S. Sakong and A. Gross () The European Physical Journal B: Condensed Matter and Complex Systems, 2005, vol. 45, issue 3, 425-432 Abstract: The dissociative adsorption of H 2 on Rh(111) has been studied by high-dimensional quantum calculations using a coupled channel scheme. The potential energy surface was derived from ab initio total energy calculations using density functional theory together with the generalized gradient approximation to describe exchange-correlation effects. Experimentally, at high kinetic energy a step in the dissociative adsorption probability as a function of kinetic energy has been observed [M. Beutl et al., Surf. Sci. 429, 71 (1999)] which has been attributed to the opening up of a new adsorption channel. This feature in the dissociation probability is reproduced in the calculations for H 2 molecules initially in the ro-vibrational ground state but it is not related to the opening up of an additional dissociation channel. Instead, it is caused by purely dynamical effects. In addition, rotational effects in the H 2 dissociation are addressed. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2005 Date: 2005 Downloads: (external link) Related works: Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:45:y:2005:i:3:p:425-432 Ordering information: This journal article can be ordered from DOI: 10.1140/epjb/e2005-00197-0 Access Statistics for this article The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences |
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