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Geometry and energy calculations of the Hs-III polyhedral gas hydrate framework

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Abstract

Geometrical parameters of the HS-III hexagonal water framework in clathrate hydrates are calculated using Zimmerman-Pimentel's hydrogen-bond potential. Thermal expansion of an empty framework along the a and c axes is studied. Dependences of H-bond strain energies during the ice Ih—clathrate framework transition on hexagonal unit cell parameters are calculated. It is shown that water molecules occupying different crystallographic positions differ considerably in partial energies.

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Authors
  1. V. I. Kosyakov
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  2. V. A. Shestakov
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Additional information

Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Struktumoi Khimii, Vol. 36, No. 3, pp. 488–493, May–June, 1995.

Translated by L. Smolina

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Kosyakov, V.I., Shestakov, V.A. Geometry and energy calculations of the Hs-III polyhedral gas hydrate framework. J Struct Chem 36, 445–450 (1995). https://doi.org/10.1007/BF02578531

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  • DOI: https://doi.org/10.1007/BF02578531

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