Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations

@article{SegarraMart2014CanTH,
  title={Can the Hexagonal Ice-like Model Render the Spectroscopic Fingerprints of Structured Water? Feedback from Quantum-Chemical Computations},
  author={Javier Segarra-Mart{\'i} and Daniel Roca-Sanju{\'a}n and Manuela Merch{\'a}n},
  journal={Entropy},
  year={2014},
  volume={16},
  pages={4101-4120}
}
The spectroscopic features of the multilayer honeycomb model of structured water are analyzed on theoretical grounds, by using high-level ab initio quantum-chemical methodologies, through model systems built by two fused hexagons of water molecules: the monomeric system [H19O10], in different oxidation states (anionic and neutral species). The findings do not support anionic species as the origin of the spectroscopic fingerprints observed experimentally for structured water. In this context… CONTINUE READING

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