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

Journal Article · Thu Sep 07 00:00:00 EDT 2017 · Frontiers of Physics

DOI:https://doi.org/10.1007/s11467-017-0700-z· OSTI ID:1461961

Shen, Huaze ^[1]; Chen, Mohan ^[2]; Sun, Zhaoru ^[2]; Xu, Limei ^[3]; Wang, Enge ^[3]; Wu, Xifan ^[4]

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1. Peking University, Beijing (China). International Centre for Quantum Materials and School of Physics; Temple University, Philadelphia, PA (United States). Department of Physics
2. Temple University, Philadelphia, PA (United States). Department of Physics
3. Peking University, Beijing (China). International Centre for Quantum Materials and School of Physics
4. Temple University, Philadelphia, PA (United States). Department of Physics, Institute for Computational Molecular Science

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.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1461961
• Journal Information: Frontiers of Physics, Vol. 13, Issue 1; ISSN 2095-0462
• Publisher: Springer
• Country of Publication: United States
• Language: English