(NH_3)_2(H_2O)_2团簇结构探究  

An Investigation into the Structure of Cluster(NH_3)_2(H_2O)_2

作　　者：杨华[1] 赵飞[1] 周鹏[1] 王全军[1] 张艳娥[1] 胡维军[1] 

机构地区：[1]山东师范大学物理与电子科学学院,山东济南250014

出　　处：《西华大学学报（自然科学版）》2008年第5期63-67,78,共6页Journal of Xihua University:Natural Science Edition

摘　　要：分别用密度泛函方法(B3LYP)和Moller-Plesset二级微扰方法(MP2),在6-31G(d,p)和6-311++G(d,p)水平上逐步对由经验势得到的(NH3)2(H2O)2团簇的32种初始构型进行结构优化和频率计算,得到了(NH3)2(H2O)2团簇的9种可能稳定构型。通过对这9种稳定构型的结构分析发现,平行四边形环状结构为(NH3)2(H2O)2的最稳定构型。此外,本文还计算了这9种构型的结合能、电离能、电子亲和势,并选择了两种最稳定结构构型进行频谱分析。Density functional theory methods-Becke's three-parameter Lee-Yang-Parr function(B3LYP)and Moller-Plesset second-order perturbation method(MP2)are used to conduct the structural optimization and frequency calculation for 32 initial configurations of the(NH3)2(H2O)2clusters,which are obtained from experience potential,under the 6-31G(d,p)and 6-311++G(d,p)basis sets.Then nine possible structures of(NH3)2(H2O)2 are attained.From the analysis of the nine possible structures,it is found that a square structure exists as the most stable structure of(NH3)2(H2O)2.The authors also calculate their binding energy,electron affinities and ionization potentials,and analyze the infrared spectroscopy of the two most stable structures.

关 键 词：氨水团簇 稳定构型 能量 频率 

分 类 号：O641.3[理学—物理化学]