화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.16, 3744-3749, 2009
Structure and Stability of Water Chains (H2O)(n), n=5-20
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.