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Simulating fluorine...
Simulating fluorine K -edge resonant inelastic x-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics
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- Banerjee, Ambar, 1985- (författare)
- Stockholms universitet,Uppsala universitet,Uppsala University,Stockholm University,Kemisk och biomolekylär fysik,Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden,Fysikum
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- Da Cruz, Vinícius Vaz (författare)
- Institute Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz Center Berlin for Materials and Energy, 12489 Berlin, Germany,Helmholtz-Zentrum Berlin für Materialien und Energie GmbH,Helmholtz Ctr Berlin Mat & Energy, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.
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- Ekholm, Victor (författare)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory,Lund Univ, MAX IV Lab, SE-22100 Lund, Sweden.
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- Såthe, Conny (författare)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory,Lund Univ, MAX IV Lab, SE-22100 Lund, Sweden.
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- Rubensson, Jan-Erik (författare)
- Uppsala universitet,Uppsala University,Kemisk och biomolekylär fysik
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- Ignatova, Nina (författare)
- KTH Royal Institute of Technology,KTH,Teoretisk kemi och biologi,Royal Inst Technol, Theoret Chem & Biol, S-10691 Stockholm, Sweden.
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- Gel'mukhanov, Faris (författare)
- KTH Royal Institute of Technology,KTH,Teoretisk kemi och biologi,Institute Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz Center Berlin for Materials and Energy, Berlin, Germany,Helmholtz-Zentrum Berlin für Materialien und Energie GmbH,Helmholtz Ctr Berlin Mat & Energy, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.;Royal Inst Technol, Theoret Chem & Biol, S-10691 Stockholm, Sweden.
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- Odelius, Michael, 1966- (författare)
- Stockholms universitet,Stockholm University,Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden.,Fysikum
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(creator_code:org_t)
- American Physical Society (APS), 2023
- 2023
- Engelska.
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Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information. - : American Physical Society (APS). - 2469-9926 .- 2469-9934. ; 108:2
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Abstract
Ämnesord
Stäng
- We report on a computational study of resonant inelastic x-ray scattering (RIXS), at different fluorine K-edge resonances of the SF6 molecule, and corresponding nonresonant x-ray emission. Previously measured polarization dependence in RIXS is reproduced and traced back to the local σ and π symmetry of the molecular orbitals and corresponding states involved in the RIXS process. Also electron-hole coupling energies are calculated and related to experimentally observed spectator shifts. The role of dissociative S-F bond dynamics is explored to model detuning of RIXS spectra at the |F1s-16a1g1) resonance, which shows challenges to accurately reproduce the required steepness for core-excited potential energy surface. We show that the RIXS spectra can only be properly described by considering breaking of the global inversion symmetry of the electronic wave function and core-hole localization, induced by vibronic coupling. Due to the core-hole localization we have symmetry forbidden transitions, which lead to additional resonances and changing width of the RIXS profile.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
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