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Ab Initio and Density Functional Theory Studies of Tri - nitrogen Atomic Clusters
Ai Hongqia,Bu Yuxianga,b
Author NameAffiliation
Ai Hongqia Department of Chemistry, Qufu Normal University, Qufu 273165; 
Bu Yuxianga,b Department of Chemistry, Qufu Normal University, Qufu 273165; Institute of Theoretical Chemistry, Shandong Universitry, Jinan 250100 
Abstract:
Ab initioand density functional theory calculations have been carried out on the trinitrogen clusters: N3, N3-and N3+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 trinitrogen clusters are compared. The bonding character has been analyzed using the bonding energies and molecular orbital theory.
Key words:  Tri-nitrogen clusters (N3, N3-, N3+), Relative stability, Vibrational frequency analysis, Bonding analysis,ab initioand DFT calculations
FundProject:国家自然科学基金(29973022)和山东省自然科学基金及教育部高等学校骨干教师基金资助项目
氮的三原子化合物的从头算及密度泛函研究
艾洪奇,步宇翔
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.
关键词:  氮的三原子化合物  振动频率分析  稳定性  成键分析  ab intio 及DFT计算
DOI:10.1088/1674-0068/14/3/275-280
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