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Abstract The crystal structure proposed experimentally for C0 phase of H2 hydrate has been assessed by first-principles path-integral based molecular dynamics simulations. Our constant pressure and temperature simulations in the… Click to show full abstract
Abstract The crystal structure proposed experimentally for C0 phase of H2 hydrate has been assessed by first-principles path-integral based molecular dynamics simulations. Our constant pressure and temperature simulations in the NPT ensemble suggest that H2 hydrate in C0 phase has a hexagonal unit cell in agreement with experiments. The fractional coordinates of H2O molecules also agree well with the experimental ones, supporting the presence of interpenetrating spiral chains of H-bonded water molecules. Limitations in the linear response theory used to compute the Raman spectra allow at least for a qualitative agreement with the observed experimental ones.
Journal Title: Chemical Physics Letters
Year Published: 2021
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