摘要
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.
基金
国家自然科学基金 ( 2 99730 2 2 )
山东省自然科学基金
教育部高等学校骨干教师基金资助项目&&
关键词
氮
三原子化合物
振动频率分析
稳定性
成键分析
从头算
密度泛函
Tri-nitrogen clusters (N 3, N 3 -, N 3 +), Relative stability, Vibrational frequency analysis, Bonding analysis, ab initio and DFT calculations