Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Theoretical Study on Structures and Energetics of Small Water Clusters

  • Park Yeong Jae (Department of Chemistry Korea Advanced Institute of Science and Technology) ;
  • Kang Young Kee (Department of Chemistry Korea Advanced Institute of Science and Technology) ;
  • Yoon Byoung Jip (Department of Chemistry Korea Advanced Institute of Science and Technology) ;
  • Jhon Mu Shik (Department of Chemistry Korea Advanced Institute of Science and Technology)
  • Published : 1982.06.30
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Abstract

A study of small water clusters composed of two to seven molecules has been performed by using the revised empirical potential function for conformational analysis (REPFCA). Various structures of clusters have been investigated and the relative probability of cluster per molecule is discussed. In general, cyclic structures of water clusters are more favorable than open structures. It is found that cyclic pentamer is the most favorable unit structure in the water cluster.

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