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

Myhre, Rolf H.; Wolf, Thomas J.A.; Cheng, Lan; Nandi, Saikat LU ; Coriani, Sonia; Gühr, Markus and Koch, Henrik (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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Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
148
issue
6
publisher
American Institute of Physics
external identifiers
  • scopus:85041806983
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
2018-05-29 09:50:04
@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>},
  articleno    = {064106},
  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},
  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},
  volume       = {148},
  year         = {2018},
}