Theoretical Studies on the Stabilities and Hydrogen Bond Actions of (H_2O)_n Clusters  

作　　者：MENG Xiang-Jun WANG Ke-Cheng WU Wen-Sheng LI Bing-Huan WANG De-Jin 

机构地区：[1]Department of Chemistry, Tangshan Teacher＇s College, Tangshan, Hebei 063000, China [2]Department of Light Industrv and Chemistry, Zhaoqing University, Guangdong 526061, China

出　　处：《Chinese Journal of Structural Chemistry》2006年第9期1078-1084,共7页结构化学（英文）

基　　金：Project supported by the Natural Science Foundation of Tangshan Teacher’s College (No. 04C06)

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.

关 键 词：quantum chemistry B3LYP （H2O）n clusters hydrogen bond COOPERATIVITY 

分 类 号：O[理学]