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An experimental and theoretical study of core-valence double ionization of acetaldehyde (ethanal)

Zagorodskikh, Sergey (author)
Uppsala universitet,Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),Molekyl- och kondenserade materiens fysik,Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.
Vapa, M. (author)
KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem & Biol, SE-10691 Stockholm, Sweden.;Univ Oulu, Ctr Mol Mat Res, POB 3000, Oulu 90014, Finland.
Vahtras, Olav (author)
KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem & Biol, SE-10691 Stockholm, Sweden.
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Zhaunerchyk, Vitali (author)
Uppsala universitet,Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),Molekyl- och kondenserade materiens fysik,Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.
Mucke, Melanie (author)
Uppsala universitet,Molekyl- och kondenserade materiens fysik
Eland, John H. D., 1941 (author)
Uppsala universitet,Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),Molekyl- och kondenserade materiens fysik,Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.;Univ Oxford, Dept Chem, Phys & Theoret Chem Lab, S Parks Rd, Oxford OX1 3QZ, England.
Squibb, Richard J. (author)
Uppsala universitet,Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),Molekyl- och kondenserade materiens fysik,Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.
Linusson, Per (author)
Stockholms universitet,Fysikum,Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.
Jänkälä, Kari (author)
Univ Oulu, Dept Phys, Oulu 90014, Finland.
Ågren, Hans (author)
KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem & Biol, SE-10691 Stockholm, Sweden.
Feifel, Raimund (author)
Uppsala universitet,Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),Molekyl- och kondenserade materiens fysik,Univ Gothenburg, Dept Phys, Origovagen 6B, SE-41296 Gothenburg, Sweden.
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 (creator_code:org_t)
2016
2016
English.
In: Physical Chemistry Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 18:4, s. 2535-2547
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  • Journal article (peer-reviewed)
Abstract Subject headings
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  • Core-valence double ionisation spectra of acetaldehyde (ethanal) are presented at photon energies above the carbon and oxygen 1s ionisation edges, measured by a versatile multi-electron coincidence spectroscopy technique. We use this molecule as a testbed for analyzing core-valence spectra by means of quantum chemical calculations of transition energies. These theoretical approaches range from two simple models, one based on orbital energies corrected by core valence interaction and one based on the equivalent core approximation, to a systematic series of quantum chemical electronic structure methods of increasing sophistication. The two simple models are found to provide a fast orbital interpretation of the spectra, in particular in the low energy parts, while the coverage of the full spectrum is best fulfilled by correlated models. CASPT2 is the most sophisticated model applied, but considering precision as well as computational costs, the single and double excitation configuration interaction model seems to provide the best option to analyze core-valence double hole spectra.

Subject headings

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
NATURVETENSKAP  -- Fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences (hsv//eng)
NATURVETENSKAP  -- Kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)
NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

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