Theoretical Study of the Lowest Energy Structure of the Water Undecamer

Bulletin of the Korean chemical society

Han Myoung Lee¹ 

关键词: Water clusters;    Undecamer;    Hydrogen bond;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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).

【 授权许可】

Unknown