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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003 

 
Title
Theoretical Study of the Lowest Energy Structure of the Water Undecamer
Author
Han Myoung Lee
Keywords
Water clusters, Undecamer, Hydrogen bond
Abstract
Density functional calculations and ab initio calculations have been carried out to study the lowest energy structure of the water (H2O)11. Among five structures suggested by four different groups, the lowest energy structure is found to have the skeletal structure of Prism56 (Pr56-24) that a cyclic pentamer and a cyclic hexamer are fused into a prism-shape with 16 hydrogen-bonds (HBs).
Page
777 - 779
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