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

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.

Keywords

water / density functional theory / ab initio molecular dynamics / X-ray emission spectra / hydrogen bond / core hole

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