Application of the ABEEM/MM model in studying the properties of the water clusters(H_2O)_n(n=7-10)  

作　　者：QIAN Ping & YANG ZhongZhi Faculty of Chemistry and Chemical Engineering,Liaoning Normal University,Dalian 116029,China 

出　　处：《Science China Chemistry》2007年第2期190-204,共15页中国科学（化学英文版）

基　　金：Supported by the National Natural Science Foundation of China (Grant No. 20373021)

摘　　要：ABEEM/MM model has been applied to compute the various properties characterizing water clusters(H2O) n(n = 7-10) ,such as optimized geometries,the hydrogen bonds number,cluster interaction en-ergies,stabilities,ABEEM charge distributions,dipole moments,structural parameters,and so on,and to describe the transition reflected by the hexamer region from two-dimensional(from dimer to pen-tamer) to three-dimensional structures(for clusters larger than the hexamer) .ABEEM/MM model has been applied to compute the various properties characterizing water clusters(H2O) n(n = 7-10) ,such as optimized geometries,the hydrogen bonds number,cluster interaction en-ergies,stabilities,ABEEM charge distributions,dipole moments,structural parameters,and so on,and to describe the transition reflected by the hexamer region from two-dimensional(from dimer to pen-tamer) to three-dimensional structures(for clusters larger than the hexamer) .

关 键 词：ABEEM/MM MODEL the atom-bond ELECTRONEGATIVITY EQUALIZATION method molecular mechanics water clusters 

分 类 号：O641.1[理学—物理化学]