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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
Identifiersdoi: 10.1021/acs.jpclett.9b02742
issn: 1948-7185
Appears in Collections:(CFM) Artículos
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