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

doi:10.1103/physrevlett.121.137401

Title: Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water

Journal Article · 25 September 2018 · Physical Review Letters

DOI: https://doi.org/10.1103/physrevlett.121.137401 · OSTI ID:1541369

Sun, Zhaoru ^[1]; Zheng, Lixin ^[2]; Chen, Mohan ^[2]; Klein, Michael L. ^[3]; Paesani, Francesco ^[4]; Wu, Xifan ^[5]

Temple Univ., Philadelphia, PA (United States). Dept. of Physics; DOE/OSTI
Temple Univ., Philadelphia, PA (United States). Dept. of Physics
Temple Univ., Philadelphia, PA (United States). Dept. of Physics. Dept. of Chemistry. Inst. for Computational Molecular Science
Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry, Materials Science and Engineering. San Diego Supercomputer Center
Temple Univ., Philadelphia, PA (United States). Dept. of Physics. Inst. for Computational Molecular Science

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0012575

OSTI ID:: 1541369

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 13 Vol. 121; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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