Open AccessLow-energy isomers and isomerization of water cluster (H2O)6
Author(s) -
Xiaofang Che,
Hongshan Chen
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.043601
Subject(s) - isomerization , cluster (spacecraft) , hydrogen bond , potential energy surface , materials science , chemical physics , water cluster , ab initio , hydrogen , atomic physics , chemistry , molecule , physics , catalysis , organic chemistry , computer science , programming language
(H2O)6 is the smallest water cluster to form three-dimensional(3-D) structure, and there exist a few low-energy isomers. The stability of the isomers and the isomerization process are studied by ab initio calculations. The difference in energy between the ring structure and the most stable prism is 0.31 eV, which is the energy of one hydrogen bond. The isomerization process of water clusters corresponds to the breaking and/or the reforming of hydrogen bonds. For (H2O)6, the isomerization among the low-energy structures involves the breaking or the reforming of only one hydrogen bond, and the energy barriers separating the isomers range from 0.07—0.21 eV.