The authors present structural study of different gas hydrates by using DFT hybrid method. A new concept of viewing icosahedral cluster as expansion of dodecahedral subvolumes is introduced. The investigated structures exhibit up to 280 water molecules. Structural and orientational features of various guest molecules occupied the central volume of clusters are established. It was found that monomer of water has the highest stabilization energy in studied clusters. The conformational changes in dimer and trimer water molecules upon incorporation into hydrate cavity are discussed. The influence of second and third order solvent shells is illustrated on example of icosahedral water cluster derivatives.
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