English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/209644
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE
Exportar a otros formatos:

Title

When classical trajectories get to quantum accuracy: The scattering of H2 on Pd(111)

AuthorsRodríguez-Fernández, A.; Bonnet, L.; Crespos, C.; Larrégaray, P.; Díez Muiño, Ricardo
Issue Date19-Dec-2019
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry Letters 10(24): 7629-7635 (2019)
AbstractWhen elementary reactive processes occur at such low energies that only a few states of reactants and/or products are available, quantum effects strongly manifest and the standard description of the dynamics within the classical framework fails. We show here, for H scattering on Pd(111), that by pseudoquantizing in the spirit of Bohr the relevant final actions of the system, along with adequately treating the diffraction-mediated trapping of the incoming wave, classical simulations achieve an unprecedented agreement with state-of-the-art quantum dynamics calculations.
Publisher version (URL)http://dx.doi.org/10.1021/acs.jpclett.9b02742
URIhttp://hdl.handle.net/10261/209644
DOI10.1021/acs.jpclett.9b02742
Identifiersdoi: 10.1021/acs.jpclett.9b02742
issn: 1948-7185
Appears in Collections:(CFM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.