Reactive and nonreactive scattering of H2 from a metal surface is electronically adiabatic |
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Authors: | Nieto Pablo Pijper Ernst Barredo Daniel Laurent Guillaume Olsen Roar A Baerends Evert-Jan Kroes Geert-Jan Farías Daniel |
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Institution: | Departamento de Física de la Materia Condensada C-3 and Instituto Nicolás Cabrera, Universidad Autónoma de Madrid, 28049 Madrid, Spain. |
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Abstract: | The Born-Oppenheimer approximation of uncoupled electronic and nuclear motion is a standard tool of the computational chemist. However, its validity for molecule-metal surface reactions, which are important to heterogeneous catalysis, has been questioned because of the possibility of electron-hole pair excitations. We have performed experiments and calculations on the scattering of molecular hydrogen from a catalytically relevant metal surface, obtaining absolute probabilities for changes in the molecule's velocity parallel to the representative Pt(111) surface. The comparison for in-plane and out-of-plane scattering and results for dissociative chemisorption in the same system show that for hydrogen-metal systems, reaction and diffractive scattering can be accurately described using the Born-Oppenheimer approximation. |
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