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@ARTICLE{Bai:642949,
      author       = {Bai, Mei and Santra, Robin and Son, Sang-Kil and Kirchberg,
                      Henning and Thorwart, Michael Ralf},
      title        = {{E}ffective {Q}uantum {T}heory of {EXAFS} in a
                      {D}issipative {L}iquid-{P}hase {M}edium},
      journal      = {The journal of physical chemistry / B},
      volume       = {130},
      number       = {1},
      issn         = {1520-6106},
      address      = {Washington, DC},
      publisher    = {Americal Chemical Society},
      reportid     = {PUBDB-2025-05739},
      pages        = {374 - 383},
      year         = {2025},
      abstract     = {The extended X-ray absorption fine structure (EXAFS)
                      spectroscopy is a powerful tool to determine the microscopic
                      structure in the vicinity of a probe atom or molecule
                      embedded in a host material. For absorbing atoms dissolved
                      in a liquid, the disordered nature of the host poses
                      challenges for the theoretical calculation of the EXAFS
                      spectrum, especially when strong inelastic energy and
                      momentum transfer between the photoelectron and the solvent
                      occurs. We formulate here an effective quantum theory of
                      EXAFS that is based on the use of an accurately parametrized
                      complex dielectric function of the solvent, illustrated here
                      for the case of water. We derive an effective complex
                      self-energy within the GW approximation to determine the
                      EXAFS signal within a single-scattering approach. To verify
                      the approach, we recover the results for the inelastic mean
                      free path of a photoelectron in water, as known in the
                      literature. In addition, we apply this effective approach to
                      the case of single bromide and chloride atoms dissolved in
                      water and show that the theoretical results match available
                      experimental data. Through advanced FEFF simulations, which
                      include accurate multiple-scattering effects, we conclude
                      that the contribution of the single-scattering processes is
                      dominant. We show that a key role is played by the
                      dielectric environment.},
      cin          = {CFEL-DESYT / FS-CFEL-3},
      ddc          = {530},
      cid          = {I:(DE-H253)CFEL-DESYT-20160930 /
                      I:(DE-H253)FS-CFEL-3-20120731},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / DFG project G:(GEPRIS)390715994 - EXC 2056:
                      CUI: Tiefe Einblicke in Materie (390715994)},
      pid          = {G:(DE-HGF)POF4-631 / G:(GEPRIS)390715994},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/acs.jpcb.5c06230},
      url          = {https://bib-pubdb1.desy.de/record/642949},
}