摘要
利用经验势得到(NH3)2(H2O)4团簇的初始结构,在初始结构的基础上利用DFT/B3LYP/6—31G(d)进行几何结构优化和频率计算.在此基础上挑选出稳定的椅型利用DFT/B3LYP/6—311++G(d,p)进行优化.得到了(NH3)2(H2O)4团簇的16种稳定异构体,通过对这些异构体的键长,振动频率,偶极矩的研究,发现了结构对称性好,键长较短的构型能量较低,结构较稳定.
We make use of the empirical potential model to obtain the initial structure of (NH3)2(H2O)4 cluster, on the basis of the initial structure, by means of the DFF/B3LYP/6 -31 G(d) is carried out geometry optimization and frequeney calculations. Finally we obtain 16 stable structures of the cluster. Through these isomers bond lengths, oscillation frequency, dipole moments, we find a good symmetry, bond length shorter configuration that has low- energy.
出处
《山东师范大学学报(自然科学版)》
CAS
2010年第4期70-72,共3页
Journal of Shandong Normal University(Natural Science)
基金
山东省自然科学基金资助项目(G30001007).
关键词
氨水团簇
构型
氢键
能量
ammonia water clusters
structure
hydrogen bond
energy