Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Stability of the Pentagon Structure of Water Cluster

  • Yoon, Byoung-Jip (Department of Chemistry, Kangreung National University) ;
  • Jhon, Mu-Shik (Department of Chemistry, and Center for Molecular Science, Korea Advanced Institute of Science and Technology)
  • Published : 1991.02.20
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Abstract

A hexagonal hexamer of water cluster is optimized by ab initio method using the 4-31G basis set. At this geometry the nonadditive many-body interactions are calculated. The ab initio calculation with large basis set [T. H. Dunning, J. Chem. Phys., 53, 2823 (1970); 54, 3958 (1971)] shows that a pentagonal unit is rather stable among several kinds of clustering units of water molecules.

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