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Photoionization Dyn...
Photoionization Dynamics of the Tetraoxo Complexes OsO4 and RuO4
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- Schio, Luca (author)
- IOM CNR Tasc, I-34149 Trieste, Italy; Sapienza Univ, SBAI Dept, I-00185 Rome, Italy
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- Alagia, Michele (author)
- IOM CNR Tasc, I-34149 Trieste, Italy
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- Toffoli, Daniele (author)
- Univ Trieste, Dipartimento Sci Chim & Farmaceut, I-34127 Trieste, Italy
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- Decleva, Piero (author)
- Univ Trieste, Dipartimento Sci Chim & Farmaceut, I-34127 Trieste, Italy
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- Richter, Robert (author)
- Elettra Sincrotrone Trieste, I-34149 Trieste, Italy
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- Schalk, Oliver (author)
- Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark
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- Thomas, Richard D. (author)
- Stockholms universitet,Fysikum,Stockholm Univ, Dept Phys, S-10691 Stockholm, Sweden
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- Mucke, Melanie (author)
- Uppsala universitet,Institutionen för fysik och astronomi
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- Salvador, Federico (author)
- IOM CNR Tasc, I-34149 Trieste, Italy
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- Bertoch, Paolo (author)
- IOM CNR Tasc, I-34149 Trieste, Italy
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- Benedetti, Davide (author)
- IOM CNR Tasc, I-34149 Trieste, Italy
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- Dri, Carlo (author)
- IOM CNR Tasc, I-34149 Trieste, Italy
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- Cautero, Giuseppe (author)
- Elettra Sincrotrone Trieste, I-34149 Trieste, Italy
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- Sergo, Rudi (author)
- Elettra Sincrotrone Trieste, I-34149 Trieste, Italy
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- Stebel, Luigi (author)
- Elettra Sincrotrone Trieste, I-34149 Trieste, Italy
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- Vivoda, Davide (author)
- Elettra Sincrotrone Trieste, I-34149 Trieste, Italy
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- Stranges, Stefano (author)
- Sapienza Univ, Dept Chem & Drug Technol, I-00185 Rome, Italy; IOM CNR Tasc, I-34149 Trieste, Italy
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(creator_code:org_t)
- 2020-04-28
- 2020
- English.
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In: Inorganic Chemistry. - : American Chemical Society (ACS). - 0020-1669 .- 1520-510X. ; 59:10, s. 7274-7282
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https://doi.org/10.1...
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Abstract
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- The photoionization dynamics of OsO4 and RuO4, chosen as model systems of small-size mononuclear heavy-metal complexes, has been theoretically studied by the time-dependent density functional theory (TDDFT). Accurate experimental measurements of photoionization dynamics as a benchmarking test for the theory are reported for the photoelectron asymmetry parameters of outer valence ionizations of OsO4, measured in the 17–90 eV photon energy range. The theoretical results are in good agreement with the available experimental data. The observed dynamical behavior of partial cross sections and asymmetry parameters has been related to both the coupling to the continuum of discrete excited states, giving strong modulations in the photon energy dependency, and the atomic composition of the initial ionized states, which determines the rate of decay of ionization probability for increasing excitation energies. Overall, an extensive analysis of the photoionization dynamics for valence and core orbitals is presented, showing good agreement with all the available experimental data. This provides confidence for the validity of the TDDFT approach in describing photoionization of heavy transition element compounds, with the perspective of being used for larger systems. Further experimental work is suggested for RuO4 to gather evidence of the sensitivity of the theoretical method to the nature of the metal atom.
Subject headings
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Schio, Luca
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Alagia, Michele
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Toffoli, Daniele
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Decleva, Piero
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Richter, Robert
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Schalk, Oliver
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Thomas, Richard ...
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Mucke, Melanie
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Salvador, Federi ...
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Bertoch, Paolo
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Benedetti, David ...
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Dri, Carlo
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Cautero, Giusepp ...
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Sergo, Rudi
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Stebel, Luigi
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Vivoda, Davide
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Stranges, Stefan ...
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- About the subject
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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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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Theoretical Chem ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
- Articles in the publication
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Inorganic Chemis ...
- By the university
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Uppsala University
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Stockholm University