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

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DOI

  • Rolf H. Myhre, University of Oslo, The Norwegian University of Science and Technology, Stanford University, Norway
  • Thomas J. A. Wolf, Stanford PULSE Institute, United States
  • Lan Cheng, Johns Hopkins University, United States
  • Saikat Nandi, Synchrotron SOLEIL, Lund University, France
  • Sonia Coriani
  • Markus Guhr, Stanford PULSE Institute, University of Potsdam, United States
  • Henrik Koch, The Norwegian University of Science and Technology, Stanford University, Norway

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. Published by AIP Publishing.

Original languageEnglish
Article number064106
JournalJournal of Chemical Physics
Volume148
Issue6
Number of pages7
ISSN0021-9606
DOIs
Publication statusPublished - 2018

    Research areas

  • X-RAY-ABSORPTION, DIAGRAMMATIC CONSTRUCTION SCHEME, CLUSTER RESPONSE FUNCTIONS, FINE-STRUCTURE NEXAFS, POLARIZATION PROPAGATOR, SHELL MOLECULES, WAVE-FUNCTIONS, BASIS-SETS, SPECTRA, SPECTROSCOPY

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