Energetics water hexamers

Study of the energetic contributions in water hexamer molecules... 

In this work the separated representation was used to determine the energetic quantities for each contributing monomer in some water hexamer systems, too. On one hand, the results obtained for the monomers in these structures did not suggest to identify the same proton donor or acceptor nature as it was found for the linear water dimer. On the other hand, in three of the water hexamer structures that were investigated, some monomers showed a specific nature. These results confirm previous results [18] that there are extra interaction abilities in these hexamer structures (prism, w6t and w6q). 

Figure 1. The lowest-energy neutral water cluster structures (W2 i2 at 0 K) and four other iso-energetic isomers of neutral water hexamer.

Such particularly simple spectra are a result of the effective 0.37 K temperature maintained by the superfluid droplets. A particularly notable aspect of this work is the ability to synthesize species that are not in their most energetically stable form. Indeed, this approach has proven to be useful in generating the cyclic form of water hexamer as well. ... 

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