Structure and stability of water chains (H2O)n , n = 5-20

Abstract

The structure and stability of linear (helical) water chains (H2O)n, n = 5-20 as obtained from ab initio/DFT calculations are reported along with an atoms-in-molecules (AIM) analysis of hydrogen bond critical points and their characteristics. The resulting helical chain arrangement is one of the predominant motifs in different host environments; although they may not be the most stable, it is shown that these linear water chain clusters could exist in their own right.