Isotope effects in x-ray absorption spectra of liquid water

Zhang, Chunyi; Zhang, Linfeng; Xu, Jianhang; Tang, Fujie; Santra, Biswajit; Wu, Xifan

doi:10.1103/physrevb.102.115155

Title: Isotope effects in x-ray absorption spectra of liquid water

Journal Article · Fri Sep 25 00:00:00 EDT 2020 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.102.115155· OSTI ID:1802405

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Temple Univ., Philadelphia, PA (United States)
Princeton Univ., NJ (United States)

The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are modeled by path-integral molecular dynamics based on the advanced deep-learning technique. The neural network is trained on ab initio data obtained with SCAN density functional theory. The experimentally observed isotope effect in x-ray absorption spectra is reproduced semiquantitatively in theory. Compared to the spectrum in normal water, the blueshifted and less pronounced pre- and main-edge in heavy water reflect that the heavy water is more structured at short- and intermediate-range of the hydrogen-bond network. In contrast, we find the isotope effect on the spectrum is negligible at post-edge, which is consistent with the identical long-range ordering in both liquids as observed in the diffraction experiment.

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Research Organization:: Temple Univ., Philadelphia, PA (United States); Princeton Univ., NJ (United States); Univ. of California, Oakland, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES); US Army Research Laboratory (USARL)

Grant/Contract Number:: SC0012575; SC0019394; AC02-05CH11231; DMR-1552287; 1625061; W911NF-16-2-0189

OSTI ID:: 1802405

Journal Information:: Physical Review. B, Vol. 102, Issue 11; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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