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Ro-vibrational spectroscopy in reduced dimensionality of physisorbed H2 molecules on a metallic surface (Ag, Cu)

Abstract : Ro-vibrational energy levels of a H2 molecule physisorbed on a metallic surface (Ag or Cu) Cu(100) are calculated, using a 5D or 2D potential energy function determined at different levels of approximation: periodic or cluster representation of the system, DFT or highly correlated wavefunction description.
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https://hal-upec-upem.archives-ouvertes.fr/hal-01081746
Contributor : Gilberte Chambaud <>
Submitted on : Monday, November 10, 2014 - 6:34:38 PM
Last modification on : Friday, June 19, 2020 - 7:52:04 PM
Long-term archiving on: : Wednesday, February 11, 2015 - 3:41:01 PM

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Gilberte Chambaud, Alexander Mitrushchenkov, C. Houriez, Marie Guitou, E. Bernard. Ro-vibrational spectroscopy in reduced dimensionality of physisorbed H2 molecules on a metallic surface (Ag, Cu). Workshop HeSSSMe 2014, Pilar de Lara Castells, Oct 2014, Madrid, Spain. ⟨hal-01081746⟩

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