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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 12, Number 1
BKCSDE 12(1)
January 20, 1991 

Stability of the Pentagon Structure of Water Cluster
Byoung Jip Yoon, Mu Shik Jhon*
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.
67 - 70
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