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作为一种潜在的高能密度物质,多面体N原子簇合物N_n受到了理论研究人员的关注.对N_(20)的计算研究表明具有高对称性(I_h)的正十二面体构型具有较高的稳定性.N元素原子簇合物N_(16)的量子化学计算研究表明:N(16)有可能存在一系列亚稳态的笼状结构这些结构可以通过N_(20)的降解得出. 在所预测的稳定构型中,稳定性随体系对称性的升高和五元环个数的增多呈增加趋势.这些结果很自然地使人进一步提出下列问题:由N_(20)降解一个N_2单元所得的N_(18)是否存在着稳定构型?若是存在,它们将具有怎样的能量和光谱性质?本文用量子化学 ab initio HF方法对N_(18)作计算研究,以期对上述问题进行理论探讨.
As a potential high-energy density material, the polyhedral N-cluster N_n has attracted the attention of researchers.Numerical calculations of N 20 show that the dodecahedral configuration with high symmetry (I_h) has a high The results of quantum chemical calculation of N_ (16) indicate that there may exist a series of metastable cage structures in N (16), which can be obtained by the degradation of N_ (20). In the predicted stable configurations, the stability increases with the increase of the symmetry of the system and the increase of the number of five-membered rings.These results naturally raise the following questions: The degradation of N_2 by N_ (20) Is there any stable configuration of N_ (18) in the unit? What kind of energy and spectral properties would they have if they exist? In this paper, the calculation of N_ (18) Discussion.