氮的三原子化合物的从头算及密度泛函研究

Ab Initio and Density Functional Theory Studies of Tri-nitrogen Atomic Clusters

在 6- 311+G 基组水平上 ,对氮的三原子化合物N3- 、N3、N3+,用MP2及六种密度泛涵方法进行了研究。结果表明 ,对于已知结构的化合物的计算结果与实验测定值非常吻合 ,对实验上未知的化合物分子的稳定几何构型及其有关参数进行了新的探讨和补充 ,同时比较了N3- 、N3、N3+间相对稳定性和几何性质 ,并讨论了几种不同方法对该化合物系列诸性质参数的影响 ,结合MO理论及成键能的计算结果进行了成键分析。

Ab initio and density functional theory calculations have been carried out on the tri-nitrogen clusters: N 3, N 3 - and N 3 + using seven different theoretical methods at 6-311+G* basis set level. The calculated results of the known structures agree well with the experimental values. The stable geometry structures of the experimentally unknown species and their relevant properties have also been obtained. The effect of the calculational methods to the various calculated results (geometrical parameters and the harmonic frequencies and relative stability) of three tri-nitrogen clusters are compared. The bonding character has been analyzed using the bonding energies and molecular orbital theory.