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Energy Ordering of Molecular Orbitals.
Puschnig, P; Boese, A D; Willenbockel, M; Meyer, M; Lüftner, D; Reinisch, E M; Ules, T; Koller, G; Soubatch, S; Ramsey, M G; Tautz, F S.
Afiliação
  • Puschnig P; Institute of Physics, University of Graz, NAWI-Graz, Universitätsplatz 5, 8010 Graz, Austria.
  • Boese AD; Institute of Chemistry, University of Graz, NAWI Graz, Heinrichstraße 28/IV, 8010 Graz, Austria.
  • Willenbockel M; Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich , 52425 Jülich, Germany.
  • Meyer M; Jülich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Jülich, Germany.
  • Lüftner D; Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich , 52425 Jülich, Germany.
  • Reinisch EM; Jülich Aachen Research Alliance (JARA), Fundamentals of Future Information Technology, 52425 Jülich, Germany.
  • Ules T; Institute of Physics, University of Graz, NAWI-Graz, Universitätsplatz 5, 8010 Graz, Austria.
  • Koller G; Institute of Physics, University of Graz, NAWI-Graz, Universitätsplatz 5, 8010 Graz, Austria.
  • Soubatch S; Institute of Physics, University of Graz, NAWI-Graz, Universitätsplatz 5, 8010 Graz, Austria.
  • Ramsey MG; Institute of Physics, University of Graz, NAWI-Graz, Universitätsplatz 5, 8010 Graz, Austria.
  • Tautz FS; Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich , 52425 Jülich, Germany.
J Phys Chem Lett ; 8(1): 208-213, 2017 Jan 05.
Article em En | MEDLINE | ID: mdl-27935313
ABSTRACT
Orbitals are invaluable in providing a model of bonding in molecules or between molecules and surfaces. Most present-day methods in computational chemistry begin by calculating the molecular orbitals of the system. To what extent have these mathematical objects analogues in the real world? To shed light on this intriguing question, we employ a photoemission tomography study on monolayers of 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) grown on three Ag surfaces. The characteristic photoelectron angular distribution enables us to assign individual molecular orbitals to the emission features. When comparing the resulting energy positions to density functional calculations, we observe deviations in the energy ordering. By performing complete active space calculations (CASSCF), we can explain the experimentally observed orbital ordering, suggesting the importance of static electron correlation beyond a (semi)local approximation. On the other hand, our results also show reality and robustness of the orbital concept, thereby making molecular orbitals accessible to experimental observations.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Phys Chem Lett Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Áustria

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Phys Chem Lett Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Áustria
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