摘要
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, 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.
基金
Project supported by the Natural Science Foundation of Tangshan Teacher’s College (No. 04C06)