Theoretical Study of the Lowest Energy Structure of the Water Undecamer

Abstract

Density functional calculations and ab initio calculations have been carried out to study the lowest energy structure of the water (<TEX>$H_2O)_{11}$</TEX>. 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).