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The stable configurations and hydrogen bond nature of (H2O)n clusters (n = 3～6) have been investigated by the B3LYP method at the 6-31++g** level. Upon calculation, four conclusions have been drawn: (1) In the (H2O)3～5 clusters, cyclic configurations were confirmed to be the most stable. But in the (H2O)3～4 ones, only cyclic configurations could be observed. From n = 5 ((H2O)5 clusters), three-dimensional configuration could be found; (2) In the (H2O)6 clusters, all configurations are inclined to be three-dimensional except the most stable configuration which is cyclic; (3) The stable order of (H2O)6 clusters indicates that it is the arrangement of hydrogen bond that plays a decisive role in the cluster stabilities, the zero-point energy is also important, and cluster stabilities are independent on the number of hydrogen bonds; (4) There exist strong cooperativity and superadditivity in the (H2O)n clusters.
The stable configurations and hydrogen bond nature of (H2O) n clusters (n = 3 ~ 6) have been investigated by the B3LYP method at the 6-31 ++ g ** level. Upon calculation, From n = 5 ((H2O) 5 clusters) In the (H20) 3 ~ 5 clusters, the cyclic configurations were confirmed to be the most stable. , three-dimensional configuration could be found; (2) In the (H2O) 6 clusters, all configurations are inclined to be three-dimensional except the most stable configuration which is cyclic; (3) The stable order of indicates that it is the arrangement of hydrogen bond that plays a decisive role in the cluster stabilities, the zero-point energy is also important, and cluster stabilities are independent on the number of hydrogen bonds; (4) There exists strong cooperativity and superaditivity in the (H2O) n clusters.