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@ARTICLE{Puschnig:826054,
      author       = {Puschnig, P. and Boese, A. D. and Willenbockel, M. and
                      Meyer, M. and Lüftner, D. and Reinisch, E. M. and Ules, T.
                      and Koller, G. and Soubatch, S. and Ramsey, M. G. and Tautz,
                      F. S.},
      title        = {{E}nergy {O}rdering of {M}olecular {O}rbitals},
      journal      = {The journal of physical chemistry letters},
      volume       = {8},
      number       = {1},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2017-00323},
      pages        = {208 - 213},
      year         = {2016},
      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.},
      cin          = {PGI-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142)},
      pid          = {G:(DE-HGF)POF3-142},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000391653200032},
      pubmed       = {pmid:27935313},
      doi          = {10.1021/acs.jpclett.6b02517},
      url          = {https://juser.fz-juelich.de/record/826054},
}