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用自洽场理论(HF)和密度泛函理论(DET)的B3LYP方法,在6-31G~μ水平上研究了HAINH的低聚物(HAINH)_n(n=1～6)簇的几何构型、电子结构、红外光谱和化学热力学性质,并比较了(HAINH)_n和(CIAINH)_n两种低聚物对应结构中化学键强弱,分析了引起(AIN)_n骨架结构发生变化的原因.结果表明,(HAINH)_n簇的基态结构为C_8(n=1),D_(2h)(n=2),D_(3h)(n=3),T_d(n=4),C_s(n=5)和D_(3d)(n=6)对称点群.HAINH基态结构中,AI-N键是三重键.在D_(2h)(n=2)和D_(3h)(n=3)结构中,所有AI-N键均为二重键.在Td(n=4)和D_(3d)(n=6)中,AI-N键为正常单键,而在C_s(n=5)结构中含有三种AI-N键:单键、双键和混合键.振动频率计算表明,结构a～f均为基态稳定结构.热力学计算给出的稳定性顺序为:f>d>e>c>b>a.
The geometries of the HAINH oligo (n = 1 ~ 6) clusters at 6-31G ~ μ were studied by B3LYP method using self-consistent field theory (HF) and density functional theory (HINH) _n and (CIAINH) _n, and the reasons for the change of the structure of (AIN) _n skeleton were analyzed. The results show that the ground state structures of (HAINH) _n clusters are C_8 (n = 1), D_ (2h) (n = 2), D_3h (n = 3), T_d (n = 4) (N = 2) and D_ (3h) (n = 3) structures in D_ (2h) (n = 2) and D_ (3h) , All the AI-N bonds are double bonds and the AI-N bonds are normal single bonds in Td (n = 4) and D_ (3d) Contains three kinds of AI-N bonds: single bond, double bond and mixed bond.The vibration frequency calculation shows that the structures a ~ f are all stable structures in the ground state.The order of stability given by thermodynamic calculation is: f> d> e> c > b> a.