The O K<sup>-2</sup>V spectrum of CO [electronic resource] : the influence of the second core-hole.
Using synchrotron radiation in the tender X-ray regime, a photoelectron spectrum showing the formation of single site double-core-hole pre-edge states, involving the K shell of the O atom in CO, has been recorded by means of high-resolution electron spectroscopy. The experimentally observed structur...
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| Format: | Government Document Electronic eBook |
| Language: | English |
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Washington, D.C. : Oak Ridge, Tenn. :
United States. Department of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2021.
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| Summary: | Using synchrotron radiation in the tender X-ray regime, a photoelectron spectrum showing the formation of single site double-core-hole pre-edge states, involving the K shell of the O atom in CO, has been recorded by means of high-resolution electron spectroscopy. The experimentally observed structures have been simulated, interpreted and assigned, employing state-of-the-art ab initio quantum chemical calculations, on the basis of a theoretical model, accounting for their so-called direct or conjugate character. Features appearing above the double ionization threshold have been reproduced by taking into account the strong mixing between multi-excited and continuum states. The shift of the ?* resonance below the double ionization threshold, in combination with the non-negligible contributions of multi-excited configurations in the final states reached, gives rise to a series of avoided crossings between the different potential energy curves. |
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| Item Description: | Published through Scitech Connect. 04/22/2021. "Journal ID: ISSN 1463-9076." "Other: 165989." ": US2210674." Koulentianos, D. ; Carniato, S. ; Püttner, R. ; Martins, J. B. ; Travnikova, O. ; Marchenko, T. ; Journel, L. ; Guillemin, R. ; Ismail, I. ; Cǒlin, D. ; et al. Swedish Research Council (SRC) Knut and Alice Wallenberg Foundation. |
| Physical Description: | Size: p. 10780-10790 : digital, PDF file. |