Ontology highlight
ABSTRACT:
SUBMITTER: Kroes GJ
PROVIDER: S-EPMC3000304 | biostudies-literature | 2010 Dec
REPOSITORIES: biostudies-literature
Kroes Geert-Jan GJ Díaz Cristina C Pijper Ernst E Olsen Roar A RA Auerbach Daniel J DJ
Proceedings of the National Academy of Sciences of the United States of America 20101115 49
The accuracy of dynamical models for reactive scattering of molecular hydrogen, H(2), from metal surfaces is relevant to the validation of first principles electronic structure methods for molecules interacting with metal surfaces. The ability to validate such methods is important to progress in modeling heterogeneous catalysis. Here, we study vibrational excitation of H(2) on Cu(111) using the Born-Oppenheimer static surface model. The potential energy surface (PES) used was validated previousl ...[more]