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- W4385491126 abstract "We report on a computational study of resonant inelastic x-ray scattering (RIXS), at different fluorine $K$-edge resonances of the ${mathrm{SF}}_{6}$ molecule, and corresponding nonresonant x-ray emission. Previously measured polarization dependence in RIXS is reproduced and traced back to the local $ensuremath{sigma}$ and $ensuremath{pi}$ 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 $|mathrm{F}1{s}^{ensuremath{-}1}6{a}_{1g}^{1}ensuremath{rangle}$ 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." @default.
- W4385491126 created "2023-08-03" @default.
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- W4385491126 date "2023-08-02" @default.
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- W4385491126 title "Simulating fluorine <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>K</mml:mi></mml:math> -edge resonant inelastic x-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics" @default.
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- W4385491126 doi "https://doi.org/10.1103/physreva.108.023103" @default.
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