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Carbon K-edge x-ray...
Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules
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Ingle, R. A. (author)
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- Banerjee, Ambar (author)
- Stockholms universitet,Fysikum
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Bacellar, C. (author)
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Barillot, T. R. (author)
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Longetti, L. (author)
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Coreno, M. (author)
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de Simone, M. (author)
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Zuccaro, F. (author)
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Poletto, L. (author)
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Miotti, P. (author)
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Röder, A. (author)
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Stolow, A. (author)
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Schuurman, M. S. (author)
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- Odelius, Michael (author)
- Stockholms universitet,Fysikum
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Chergui, M. (author)
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(creator_code:org_t)
- 2022-02-28
- 2022
- English.
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In: Journal of Physics B. - : IOP Publishing. - 0953-4075 .- 1361-6455. ; 55:4
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Abstract
Subject headings
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- We report on the C K-edge x-ray absorption spectra and the resonant (RXES) and non-resonant (NXES) x-ray emission spectra of ethylene, allene and butadiene in the gas phase. The RXES and NXES show clear differences for the different molecules. Overall both types of spectra are more structured for ethylene and allene, than for butadiene. Using density functional theory–restricted open shell configuration interaction single calculations, we simulate the spectra with remarkable agreement with the experiment. We identify the spectral features as being due to transitions involving localised 1s orbitals. For allene, there are distinct spectral bands that reflect transitions predominantly from either the central or terminal carbon atoms. These results are discussed in the context of ultrafast x-ray studies aimed at detecting the passage through conical intersections in polyatomic molecules.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- x-ray emission
- spectroscopy
- x-ray spectroscopy
- quantum chemistry
Publication and Content Type
- ref (subject category)
- art (subject category)
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To the university's database
- By the author/editor
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Ingle, R. A.
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Banerjee, Ambar
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Bacellar, C.
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Barillot, T. R.
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Longetti, L.
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Coreno, M.
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show more...
-
de Simone, M.
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Zuccaro, F.
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Poletto, L.
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Miotti, P.
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Röder, A.
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Stolow, A.
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Schuurman, M. S.
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Odelius, Michael
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Chergui, M.
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
- Articles in the publication
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Journal of Physi ...
- By the university
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Stockholm University