期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 19, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4804399
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-
资金
- Natural Sciences and Engineering Research Council (NSERC) of Canada
Putative global minima for five intermolecular potential energy models are reported for water clusters (H2O)(n) with n <= 55. The models studied include three empirical, pairwise-additive potential energy surfaces, TIP4P, TIP4P-Ew, and TIP4P/2005, which use fixed point charges and rigid monomers. The other two, TTM2.1-F and AMOEBA, are polarizable, include non-additive inductive effects, have flexible monomers, and were parametrized, at least partially, using ab initio data. The n = 51 cluster has the same structure and is exceptionally stable for all five potentials. A structured inner core can be seen in cage clusters with n > 37. Periplanar rings, branched rings, and coils are among the structural motifs of the inner core. (C) 2013 AIP Publishing LLC.
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