1 research outputs found
X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water
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<p>Based on electron-hole excitation theory, we investigate the X-ray absorption spectral signature
of nuclear quantum effect in liquid water, whose molecular structure is simulated by path-integral
molecular dynamics using the MB-pol model. Compared to spectra generated from classically modeled water structure, quantum nuclei has important effect on spectra in terms of both the spectral
energies and their line shapes. At the short-range ordering of H-bond network, the delocalized
protons increase the fluctuations on the intramolecular covalency and broaden the pre-edge of the
spectra. For intermediate-range and long-range orderings, the observed red and blue shifts of the
main-edge and post-edge are attributed to the so-called competing quantum effects, under which
both the weak and well-formed H-bonds are promoted. The theoretical spectra are in nearly quantitative agreement with the available experimental data.
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