A theoretical and experimental benchmark study of core-excited states in nitrogen
- 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. Published by AIP Publishing.
Author details: | Rolf H. Myhre, Thomas J. A. WolfORCiD, Lan ChengORCiD, Saikat Nandi, Sonia CorianiORCiD, Markus GührORCiDGND, Henrik KochORCiD |
---|---|
DOI: | https://doi.org/10.1063/1.5011148 |
ISSN: | 0021-9606 |
ISSN: | 1089-7690 |
Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/29448773 |
Title of parent work (English): | The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr |
Publisher: | American Institute of Physics |
Place of publishing: | Melville |
Publication type: | Article |
Language: | English |
Date of first publication: | 2018/02/09 |
Publication year: | 2018 |
Release date: | 2022/01/24 |
Volume: | 148 |
Issue: | 6 |
Number of pages: | 7 |
Funding institution: | NOTUR [nn2962k]; Norwegian Research Council through FRINATEK Project [263110/F20]; COST action "XUV/X-ray light and fast ions for ultrafast chemistry (XLIC)," ERC-STG [639508]; Research Council of Norway through its Centres of Excellence scheme [262695]; AIAS-COFUND program [609033]; DTU Chemistry; Johns Hopkins UniversityJohns Hopkins University; Lichtenberg Professorship from the Volkswagen Foundation; German National Academy of Sciences Leopoldina [LPDS2013-14]; [FP7-PEOPLE-2013-IOF]; [625321] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
DDC classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
Peer review: | Referiert |
Publishing method: | Open Access / Green Open-Access |