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Experimental and th...
Experimental and theoretical study of core-valence double photoionization of OCS
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- Niskanen, Johannes (author)
- KTH,Teoretisk kemi
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Carravetta, V. (author)
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- Vahtras, Olav (author)
- KTH,Teoretisk kemi
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- Ågren, Hans (author)
- KTH,Teoretisk kemi
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Aksela, H. (author)
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- Andersson, Egil (author)
- Uppsala universitet,Mjukröntgenfysik
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- Hedin, Lage (author)
- Uppsala universitet,Mjukröntgenfysik
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- Linusson, Per (author)
- Stockholms universitet,Fysikum
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- Eland, John H. D. (author)
- Uppsala universitet,Mjukröntgenfysik
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- Karlsson, Leif (author)
- Uppsala universitet,Mjukröntgenfysik
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- Rubensson, Jan-Erik (author)
- Uppsala universitet,Mjukröntgenfysik
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- Feifel, Raimund (author)
- Uppsala universitet,Mjukröntgenfysik
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(creator_code:org_t)
- 2010
- 2010
- English.
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In: Physical Review A. Atomic, Molecular, and Optical Physics. - 1050-2947 .- 1094-1622. ; 82:4, s. 043436-
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- O 1s, C 1s, and S 2p core-valence double ionization electron spectra of the OCS molecule have been obtained experimentally by a time-of-flight photoelectron-photoelectron coincidence spectroscopy technique. In order to analyze and assign the spectral features observed, we present a protocol for computing core-valence ionization energies of such systems. The protocol is based on a restricted active space multiconfigurational self-consistent field (MCSCF) methodology with a freeze-relax procedure to guarantee a correct core-valence state root index without variational collapse. Corrections for extended dynamical correlation and core-core correlation, respectively, are made by multiconfigurational perturbation theory and by uncontracted basis set Moller-Plesset theory. Envisioning applications to larger molecules, a spin-restricted open-shell density functional method is also applied for the lowest core-valence energies. Furthermore, cross sections through a scheme for computing multiatom Auger transitions generating core-valence holes are presented. We find that the procedure outlined is capable of deriving the energy onset of core-valence ionization within a fraction of an eV and that assignments can be made of the most salient spectral features.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- NATURAL SCIENCES
- NATURVETENSKAP
- Chemistry
- Physics
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Niskanen, Johann ...
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Carravetta, V.
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Vahtras, Olav
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Ågren, Hans
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Aksela, H.
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Andersson, Egil
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show more...
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Hedin, Lage
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Linusson, Per
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Eland, John H. D ...
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Karlsson, Leif
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Rubensson, Jan-E ...
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Feifel, Raimund
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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 Chemical Science ...
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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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Physical Review ...
- By the university
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Stockholm University
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Royal Institute of Technology
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Uppsala University