Theoretical Studies on the Stabilities and Hydrogen Bond Actions of （H2O）n Clusters

1 INTRODUCTION In the latest ten years, the structure and function of water clusters have captured the interest of chemists. One of the most important study objects in water cluster is to describe the behavior of water so- lution quantitatively at molecule level, which will pave the way for the solving of some environmental and other scientific problems, such as the formation of acid rain and nucleation mechanism of little water drop. Besides, weak interaction in water clusters could be al…

Theoretical Studies on the Stabilities and Hydrogen Bond Actions of (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.