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Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations

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Abstract

Based on ab initio molecular dynamics simulations and density functional theory, we performed a systematic theoretical study to elucidate the correlation between the H-bonded environment and Xray emission spectra of liquid water. The spectra generated from excited water molecules embedded in an intact H-bonded environment yield broader spectral peaks and a larger spectral range than the spectra generated from water molecules in a broken H-bonded environment. Such differences are caused by the local electronic structures on the excited water molecules within the core-hole lifetime that evolve differently through the rearrangement of neighboring water molecules in different H-bonded environments.

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Acknowledgments

We acknowledge the National Science Foundation (NSF), DMR under Award DMR-1552287. We also acknowledge the financial support by the National Key Research and Development Program of China (Grant No. 2016YFA0300901) and the National Natural Science Foundation of China (Grant Nos. 11525520 and 11290162). This research used computational resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy (DOE) Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

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Authors and Affiliations

  1. International Centre for Quantum Materials and School of Physics, Peking University, Beijing, 100871, China

    Huaze Shen, Limei Xu & Enge Wang

  2. Department of Physics, Temple University, Philadelphia, PA, 19122, USA

    Huaze Shen, Mohan Chen, Zhaoru Sun & Xifan Wu

  3. Institute for Computational Molecular Science, Temple University, Philadelphia, PA, 19122, USA

    Xifan Wu

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  1. Huaze Shen
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Shen, H., Chen, M., Sun, Z. et al. Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations. Front. Phys. 13, 138204 (2018). https://doi.org/10.1007/s11467-017-0700-z

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