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用ab initio,MINDO/3,MNDO和DV-Xa等量子化学方法计算研究了一些分子型和离子型(碱金属)叠氮化物及相应氯化物的平衡构型和电子结构.结果表明:在分子型叠氮化物中叠氮根的电负性较氯小、与氮相当;而在离子型金属叠氮化物中,叠氮根的电负性和氯相当或较氯稍大.将计算所得正则离域分子轨道进行定域化处理,发现产生这种电负性差异的主要原因是在上述两类叠氮化物中N_3的成键状况不同,本文对此进行了较为细致的分析.
The equilibrium structures and electronic structures of some molecular and ionic (alkali metal) azides and the corresponding chlorides were calculated by quantum chemical methods such as ab initio, MINDO / 3, MNDO and DV-Xa. The azide in azide is less electronegative than chlorine and nitrogen, while in ionic metal azide, the electronegativity of azide is slightly larger than that of chlorine and chloride, and the calculated regularity The localization of delocalized molecular orbital is the main reason for this difference in electronegativity. It is found that the bonding of N 3 in the above two azides is different, and a more detailed analysis is made in this paper.