Simulating fluorine mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"mml:miK/mml:mi/mml:math -edge resonant inelastic x-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics
Библиографическое описание:Simulating fluorine mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"mml:miK/mml:mi/mml:math -edge resonant inelastic x-ray scattering of sulfur hexafluoride and the effect of dissociative dynamics : научное издание / A. A. Banerjee [et al.]. - Текст : непосредственный // Physical Review A. - 2023. - Т. 108, № 2. - P. 023103. - ISSN 2469-9926. - ISSN 2469-9934, DOI 10.1103/physreva.108.023103.
Аннотация: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}
Держатель оригинала документа:Department of Physics and Astronomy, X-ray Photon Science, Uppsala University, Ångströmlaboratoriet, Lägerhyddsvägen 1, 75120 Uppsala, Sweden, Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden, Institute Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz Center Berlin for Materials and Energy, 12489 Berlin, Germany, MAX IV Laboratory, Lund University, SE-221 00 Lund, Sweden, Theoretical Chemistry and Biology, Royal Institute of Technology, S-106 91 Stockholm, Sweden
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