摘要
通过经验势得到NH3(H2O)2团簇的十四种初始构型,在HF/6-31+G(d,p)水平上分别对中性团簇和负电团簇进行结构优化,对稳定结构在B3LYP/6-31+G(d,p)水平上继续优化,通过能量比较和频率计算,确定中性团簇稳定构型为环状结构,而负电团簇稳定构型为近似线形结构。
Fourteen structures of clusters were found by empirical model.Geometries of the neutral and anionic isomers were refined in,some of the structures were further optimized at B3-LYP level with the 6-31+G(d,p) basis set.By energy orderings and frequency analysis,a cyclic structure was found for the stable equilibrium conformation of neutral cluster while a linear structure was found for the stable equilibrium conformation of anionic cluster.
出处
《西华大学学报（自然科学版）》
CAS
2007年第2期70-72,共3页
Journal of Xihua University:Natural Science Edition
关键词
中性团簇
负电团簇
HF方法
B3LYP方法
稳定构型
neutral cluster
anionic cluster
HF theory
B3-LYP theory
stable equilibrium conformation
