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

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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; Coriani, Sonia; Guhr, Markus; Koch, Henrik.

In: Journal of Chemical Physics, Vol. 148, No. 6, 064106, 2018.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Harvard

Myhre, RH, Wolf, TJA, Cheng, L, Nandi, S, Coriani, S, Guhr, M & Koch, H 2018, 'A theoretical and experimental benchmark study of core-excited states in nitrogen', Journal of Chemical Physics, vol. 148, no. 6, 064106. https://doi.org/10.1063/1.5011148

APA

Myhre, R. H., Wolf, T. J. A., Cheng, L., Nandi, S., Coriani, S., Guhr, M., & Koch, H. (2018). A theoretical and experimental benchmark study of core-excited states in nitrogen. Journal of Chemical Physics, 148(6), [064106]. https://doi.org/10.1063/1.5011148

CBE

Myhre RH, Wolf TJA, Cheng L, Nandi S, Coriani S, Guhr M, Koch H. 2018. A theoretical and experimental benchmark study of core-excited states in nitrogen. Journal of Chemical Physics. 148(6). https://doi.org/10.1063/1.5011148

MLA

Vancouver

Myhre RH, Wolf TJA, Cheng L, Nandi S, Coriani S, Guhr M et al. A theoretical and experimental benchmark study of core-excited states in nitrogen. Journal of Chemical Physics. 2018;148(6). 064106. https://doi.org/10.1063/1.5011148

Author

Myhre, Rolf H. ; Wolf, Thomas J. A. ; Cheng, Lan ; Nandi, Saikat ; Coriani, Sonia ; Guhr, Markus ; Koch, Henrik. / A theoretical and experimental benchmark study of core-excited states in nitrogen. In: Journal of Chemical Physics. 2018 ; Vol. 148, No. 6.

Bibtex

@article{d8f0f942990746a99a21fd84a371a23b,
title = "A theoretical and experimental benchmark study of core-excited states in nitrogen",
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. Published by AIP Publishing.",
keywords = "X-RAY-ABSORPTION, DIAGRAMMATIC CONSTRUCTION SCHEME, CLUSTER RESPONSE FUNCTIONS, FINE-STRUCTURE NEXAFS, POLARIZATION PROPAGATOR, SHELL MOLECULES, WAVE-FUNCTIONS, BASIS-SETS, SPECTRA, SPECTROSCOPY",
author = "Myhre, {Rolf H.} and Wolf, {Thomas J. A.} and Lan Cheng and Saikat Nandi and Sonia Coriani and Markus Guhr and Henrik Koch",
year = "2018",
doi = "10.1063/1.5011148",
language = "English",
volume = "148",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "6",

}

RIS

TY - JOUR

T1 - A theoretical and experimental benchmark study of core-excited states in nitrogen

AU - Myhre, Rolf H.

AU - Wolf, Thomas J. A.

AU - Cheng, Lan

AU - Nandi, Saikat

AU - Coriani, Sonia

AU - Guhr, Markus

AU - Koch, Henrik

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

KW - X-RAY-ABSORPTION

KW - DIAGRAMMATIC CONSTRUCTION SCHEME

KW - CLUSTER RESPONSE FUNCTIONS

KW - FINE-STRUCTURE NEXAFS

KW - POLARIZATION PROPAGATOR

KW - SHELL MOLECULES

KW - WAVE-FUNCTIONS

KW - BASIS-SETS

KW - SPECTRA

KW - SPECTROSCOPY

UR - http://www.scopus.com/inward/record.url?scp=85041806983&partnerID=8YFLogxK

U2 - 10.1063/1.5011148

DO - 10.1063/1.5011148

M3 - Journal article

VL - 148

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

M1 - 064106

ER -