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

Rolf H. Myhre, Thomas J. A. Wolf, Lan Cheng, Saikat Nandi, Sonia Coriani, Markus Gühr, Henrik Koch*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

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.
Original languageEnglish
Article number064106
JournalJournal of Chemical Physics
Volume148
Issue number6
Number of pages7
ISSN0021-9606
DOIs
Publication statusPublished - 2018

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