A theoretical and experimental benchmark study of core-excited states in nitrogen
(2018) In Journal of Chemical Physics 148(6).- Abstract
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... (More)
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.
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- author
- Myhre, Rolf H. ; Wolf, Thomas J.A. ; Cheng, Lan ; Nandi, Saikat LU ; Coriani, Sonia ; Gühr, Markus and Koch, Henrik
- organization
- publishing date
- 2018-02-14
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 148
- issue
- 6
- article number
- 064106
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- scopus:85041806983
- pmid:29448773
- ISSN
- 0021-9606
- DOI
- 10.1063/1.5011148
- language
- English
- LU publication?
- yes
- id
- 135f412a-e110-4e29-b491-d860ea2fb2a2
- date added to LUP
- 2018-02-20 14:15:32
- date last changed
- 2024-03-18 05:20:28
@article{135f412a-e110-4e29-b491-d860ea2fb2a2,
abstract = {{<p>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.</p>}},
author = {{Myhre, Rolf H. and Wolf, Thomas J.A. and Cheng, Lan and Nandi, Saikat and Coriani, Sonia and Gühr, Markus and Koch, Henrik}},
issn = {{0021-9606}},
language = {{eng}},
month = {{02}},
number = {{6}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{A theoretical and experimental benchmark study of core-excited states in nitrogen}},
url = {{http://dx.doi.org/10.1063/1.5011148}},
doi = {{10.1063/1.5011148}},
volume = {{148}},
year = {{2018}},
}