Quantum dynamics of the dissociation of H 2 on Rh(111)
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
If you experience problems downloading a file, check if you have the proper application to view it first. In case of further problems read the IDEAS help page. Note that these files are not on the IDEAS site. Please be patient as the files may be large.
As the access to this document is restricted, you may want to look for a different version under "Related research" (further below) or search for a different version of it.
Volume (Year): 45 (2005)
Issue (Month): 3 (06)
|Contact details of provider:|| Web page: http://www.springer.com|
Web page: http://publications.edpsciences.org/
|Order Information:||Web: http://www.springer.com/economics/journal/10051|
When requesting a correction, please mention this item's handle: RePEc:spr:eurphb:v:45:y:2005:i:3:p:425-432. See general information about how to correct material in RePEc.
For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: (Sonal Shukla)or (Rebekah McClure)
If references are entirely missing, you can add them using this form.