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Science 8 August 2008:
Vol. 321. no. 5890, pp. 794 - 797
DOI: 10.1126/science.1157717
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Perspective

Frontiers in Surface Scattering Simulations

Geert-Jan Kroes

Theorists have recently made substantial progress in simulating reactive molecule-metal surface scattering but still face major challenges. The grand challenge is to develop an approach that enables accurate predictive calculations of reactions involving electronically excited states with potential curve crossings. This challenge is all the more daunting because collisions involving molecules heavier than H2 may be accompanied by substantial energy exchange with the surface vibrations (phonons), and because an electronic structure approach that allows molecule-surface interaction energies to be computed with chemical accuracy (1 kilocalorie per mole) is not yet available even for the electronic ground state of molecule-metal surface systems.

Leiden Institute of Chemistry, Leiden University, Gorlaeus Laboratories, Post Office Box 9502, 2300 RA Leiden, Netherlands.

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THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111).
C. Diaz, E. Pijper, R. A. Olsen, H. F. Busnengo, D. J. Auerbach, and G. J. Kroes (2009)
Science 326, 832-834
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Science. ISSN 0036-8075 (print), 1095-9203 (online)