A theoretical and experimental benchmark study of core-excited states in nitrogen

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The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different electronic structure methods for core excitations. We report high resolution experimental measurements performed at the SOLEIL synchrotron facility. These are compared with theoretical spectra calculated using coupled cluster theory and algebraic diagrammatic construction theory. The coupled cluster singles and doubles with perturbative triples model known as CC3 is shown to accurately reproduce the experimental excitation energies as well as the spacing of the vibrational transitions. The computational results are also shown to be systematically improved within the coupled cluster hierarchy, with the coupled cluster singles, doubles, triples, and quadruples method faithfully reproducing the experimental vibrational structure.


  • Rolf H. Myhre
  • Thomas J.A. Wolf
  • Lan Cheng
  • Saikat Nandi
  • Sonia Coriani
  • Markus Gühr
  • Henrik Koch
Enheter & grupper
Externa organisationer
  • University of Oslo
  • Norwegian University of Science and Technology
  • Stanford University
  • SLAC National Accelerator Laboratory
  • Johns Hopkins University
  • Synchrotron SOLEIL
  • Technical University of Denmark
  • Aarhus University
  • University of Potsdam

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Fysikalisk kemi
TidskriftJournal of Chemical Physics
StatusPublished - 2018 feb 14
Peer review utfördJa