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A theoretical and e...
A theoretical and experimental benchmark study of core-excited states in nitrogen
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- Myhre, Rolf H. (author)
- Stanford University,Norwegian University of Science and Technology,University of Oslo
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- Wolf, Thomas J.A. (author)
- Stanford Linear Accelerator Center (SLAC)
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- Cheng, Lan (author)
- Johns Hopkins University
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- Nandi, Saikat (author)
- Lund University,Lunds universitet,Atomfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Atomic Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH,Synchrotron SOLEIL
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- Coriani, Sonia (author)
- Technical University of Denmark,Aarhus University
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- Gühr, Markus (author)
- Stanford Linear Accelerator Center (SLAC),University of Potsdam
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- Koch, Henrik (author)
- Norwegian University of Science and Technology,Stanford University
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(creator_code:org_t)
- AIP Publishing, 2018
- 2018
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 148:6
- Related links:
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http://dx.doi.org/10...
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https://pure.au.dk/w...
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https://doi.org/10.1...
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Abstract
Subject headings
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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.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
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