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(NH3)2(H2O)4团簇结构的密度泛函理论研究

DENSITY FUNCTIONAL THEORY STUDY ON THE STRUCTURE OF (NH3)2(H2O)4 CLUSTER
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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
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参考文献5

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