Abstract
Abstract: Semiempirical molecular orbital calculations were performed for several types of polyhedral water clusters (12‐, 14‐, and 16‐hedra) including a gas molecule. The stabilities of the polyhedral water clusters were evaluated from the differences in the cohesive energy between the clusters including a gas molecule and the corresponding vacant clusters. It was found that there is a correlation between the structure type of the hydrate crystal and the type of polyhedral water cluster that is energetically favored; a gas molecule for which the 14‐hedral cluster is energetically more favorable than the 16‐hedral one tends to form a structure I hydrate crystal. The vibrational frequencies of the guest molecules shifted due to the interaction between the gas molecule and the surrounding water molecules. Optical absorption spectra in the ultraviolet range were also calculated for polyhedral water clusters, including a gas molecule.
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