摘要
运用量子化学ａｂｉｎｉｔｉｏ方法全优化计算了及其十个等电子体系的平衡几何构型和电子结构：较细致地探讨了电子结构参数与稳定性之间的联系．发现的相邻原子间键级、ＨＯＭＯ和ＬＵＭＯ之间能级差以及ＭＯ的能级次序均具有特殊性，表明它是极不稳定的体系．
Abstract The equilibrium geometries and electronic structures of N3 and its ten isoelectronic systemshave been completely optimized and calculated by using ah toitio method. The relationship betWeen the electronic structure parameter and molecular stability was discussed in detail. It isfound that N3 have the following specialities in all isoelectronic system: the smallest orbital energy dchrence between HOMO and LUMO, the smallest N-N bond order and the sarial order of MO energy level. Thus, We came to the conclusion that N3 is very a non-stable system.
