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Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water.
Sun, Zhaoru; Zheng, Lixin; Chen, Mohan; Klein, Michael L; Paesani, Francesco; Wu, Xifan.
Afiliação
  • Sun Z; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
  • Zheng L; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
  • Chen M; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
  • Klein ML; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
  • Paesani F; Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, USA.
  • Wu X; Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122, USA.
Phys Rev Lett ; 121(13): 137401, 2018 Sep 28.
Article em En | MEDLINE | ID: mdl-30312094
Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the x-ray absorption spectral signatures of water, whose structure is computed via path-integral molecular dynamics with the MB-pol intermolecular potential model. Compared to spectra generated from the classically modeled water, quantum nuclei introduce important effects on the spectra in terms of both the energies and line shapes. Fluctuations due to delocalized protons influence the short-range ordering of the hydrogen bond network via changes in the intramolecular covalence, which broaden the preedge spectra. For intermediate-range and long-range ordering, quantum nuclei approach the neighboring oxygen atoms more closely than classical protons, promoting an "icelike" spectral feature with the intensities shifted from the main edge to the postedge. Computed spectra are in nearly quantitative agreement with the available experimental data.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article