The influence of molecular rotation on the direct subsurface absorption of H2 on Pd(111)

R.A. Olsen, G.J. Kroes, E.J. Baerends

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Abstract

Within the generalized gradient approximation (GGA) of density functional theory (DFT) we have calculated a three-dimensional (3D) potential energy surface (PES) including an angular degree of freedom for a H
Original languageEnglish
Pages (from-to)2450-2459
JournalJournal of Chemical Physics
Volume109
DOIs
Publication statusPublished - 1998

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