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

Myhre, Rolf H.; Wolf, Thomas J.  A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Markus; Koch, Henrik

doi:10.1063/1.5011148

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

Journal Article · Wed Feb 14 00:00:00 EST 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5011148· OSTI ID:1427025

Myhre, Rolf H. ^[1];

^[2];

^[3]; Nandi, Saikat ^[4];

^[5]; Gühr, Markus ^[6];

^[7]

Univ. of Oslo (Norway). Hylleraas Centre for Quantum Molecular Sciences, Dept. of Chemistry; Norwegian Univ. of Science and Technology, Trondheim (Norway). Dept. of Chemistry; SLAC National Accelerator Lab., Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Inst. (PULSE); Stanford Univ., CA (United States). Dept. of Chemistry
SLAC National Accelerator Lab., Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Inst. (PULSE)
Johns Hopkins Univ., Baltimore, MD (United States). Department of Chemistry
Synchrotron SOLEIL, Saint-Aubin, Gif-sur-Yvette Cedex (France); Lund Univ. (Sweden). Dept. of Physics
Technical Univ. of Denmark, Lyngby (Denmark). Dept. of Chemistry; Aarhus Univ. (Denmark). Aarhus Inst. of Advanced Studies
SLAC National Accelerator Lab., Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Inst. (PULSE); Univ. of Potsdam, Potsdam (Germany). Dept. of Physics and Astronomy
Norwegian Univ. of Science and Technology, Trondheim (Norway). Dept. of Chemistry; SLAC National Accelerator Lab., Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Inst. (PULSE); Stanford Univ., CA (United States). Dept. of Chemistry

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. In conclusion, 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.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE; German National Academy of Sciences Leopoldina

Grant/Contract Number:: AC02-76SF00515; 639508; 609033

OSTI ID:: 1427025

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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