dc.contributor.author | Heilemann Myhre, Rolf | |
dc.contributor.author | Wolf, Thomas J.A. | |
dc.contributor.author | Cheng, Lan | |
dc.contributor.author | Nandi, Saikat | |
dc.contributor.author | Coriani, Sonia | |
dc.contributor.author | Gühr, Marcus | |
dc.contributor.author | Koch, Henrik | |
dc.date.accessioned | 2019-03-21T13:28:02Z | |
dc.date.available | 2019-03-21T13:28:02Z | |
dc.date.created | 2018-03-12T15:10:55Z | |
dc.date.issued | 2018 | |
dc.identifier.citation | Journal of Chemical Physics. 2018, 148:064106 (6), 1-8. | nb_NO |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/11250/2591101 | |
dc.description.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 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. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | AIP Publishing | nb_NO |
dc.title | A theoretical and experimental benchmark study of core-excited states in nitrogen | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | acceptedVersion | nb_NO |
dc.source.pagenumber | 1-8 | nb_NO |
dc.source.volume | 148:064106 | nb_NO |
dc.source.journal | Journal of Chemical Physics | nb_NO |
dc.source.issue | 6 | nb_NO |
dc.identifier.doi | 10.1063/1.5011148 | |
dc.identifier.cristin | 1572235 | |
dc.description.localcode | This is the authors’ accepted and refereed manuscript to the article. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.5011148 | nb_NO |
cristin.unitcode | 194,66,25,0 | |
cristin.unitname | Institutt for kjemi | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |