Тип публикации: статья из журнала

Год издания: 2023

Идентификатор 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 $\ensПоказать полностьюuremath{\pi}$ 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}

Журнал: Physical Review A

Выпуск журнала: Т. 108, № 2

Номера страниц: 023103

ISSN журнала: 24699926

Издатель: American Physical Society

• Banerjee Ambar (Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden)
• da Cruz Vinícius Vaz (Institute Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz Center Berlin for Materials and Energy, 12489 Berlin, Germany)
• Ekholm Victor (MAX IV Laboratory, Lund University, SE-221 00 Lund, Sweden)
• Såthe Conny (MAX IV Laboratory, Lund University, SE-221 00 Lund, Sweden)
• Rubensson Jan-Erik (Department of Physics and Astronomy, X-ray Photon Science, Uppsala University, Ångströmlaboratoriet, Lägerhyddsvägen 1, 75120 Uppsala, Sweden)
• Ignatova Nina (Theoretical Chemistry and Biology, Royal Institute of Technology, S-106 91 Stockholm, Sweden)
• Gel'mukhanov Faris (Theoretical Chemistry and Biology, Royal Institute of Technology, S-106 91 Stockholm, Sweden)
• Odelius Michael (Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden)

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