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Formation and relax...
Formation and relaxation of K-2 and K-2V double-core-hole states in n-butane
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- Koulentianos, Dimitris, 1987 (author)
- Gothenburg University,Göteborgs universitet,Extern,Institutionen för fysik (GU),External,Department of Physics (GU),Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.;Sorbonne Univ, Lab Chim Phys Matiere & Rayonnement, CNRS, F-75005 Paris 5, France.;Deutsch Elektronen Synchrotron DESY, Ctr Free Electron Laser Sci, Notkestr 85, D-22607 Hamburg, Germany.;Univ Hamburg, Dept Phys, Luruper Chaussee 149, D-22761 Hamburg, Germany.
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- Caravetta, V. (author)
- CNR, Inst Chem Phys Proc, Via Moruzzi 1, I-56124 Pisa, Italy.
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- Couto, R. C. (author)
- Uppsala universitet,Institutionen för kemi - Ångström
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- Andersson, Jonas (author)
- Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.
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- Hult Roos, Andreas (author)
- Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.;AS CR Vvi, Inst Phys, ELI Beamlines, Na Slovance 2, Prague 8, Czech Republic.
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- Squibb, Richard J. (author)
- Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.
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- Wallner, Måns, 1992 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.
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- Eland, John H. D., 1941 (author)
- Gothenburg University,Göteborgs universitet,Extern,Institutionen för fysik (GU),External,Department of Physics (GU),Univ Oxford, Dept Chem, Phys & Theoret Chem Lab, South Parks Rd, Oxford OX1 3QZ, England.
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- Simon, M. (author)
- Sorbonne Univ, Lab Chim Phys Matiere & Rayonnement, CNRS, F-75005 Paris 5, France.
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- Ågren, Hans, 1945 (author)
- Uppsala universitet,Kemisk och biomolekylär fysik,Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China.
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- Feifel, Raimund (author)
- Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.
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(creator_code:org_t)
- AIP Publishing, 2022
- 2022
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 157:4
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https://gup.ub.gu.se...
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https://doi.org/10.1...
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Abstract
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- Using a magnetic bottle multi-electron time-of-flight spectrometer in combination with synchrotron radiation, double-core-hole pre-edge and continuum states involving the K-shell of the carbon atoms in n-butane ( n-C4H10) have been identified, where the ejected core electron(s) and the emitted Auger electrons from the decay of such states have been detected in coincidence. An assignment of the main observed spectral features is based on the results of multi-configurational self-consistent field (MCSCF) calculations for the excitation energies and static exchange (STEX) calculations for energies and intensities. MCSCF results have been analyzed in terms of static and dynamic electron relaxation as well as electron correlation contributions to double-core-hole state ionization potentials. The analysis of applicability of the STEX method, which implements the one-particle picture toward the complete basis set limit, is motivated by the fact that it scales well toward large species. We find that combining the MCSCF and STEX techniques is a viable approach to analyze double-core-hole spectra.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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Koulentianos, Di ...
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Caravetta, V.
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Couto, R. C.
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Andersson, Jonas
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Hult Roos, Andre ...
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Squibb, Richard ...
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Wallner, Måns, 1 ...
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Eland, John H. D ...
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Simon, M.
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Ågren, Hans, 194 ...
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Feifel, Raimund
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- 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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and Physical Chemist ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Atom and Molecul ...
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Journal of Chemi ...
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University of Gothenburg
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Uppsala University