摘要
用 CNDO/2半经验量子化学计算方法对 N8分子平衡几何构型作了预测 ,从计算结果看拱桥式结构为最稳定的构型 ,正方体型、畸变的拱桥式和正八面体型结构为较稳定构型 ,带二个双键的七员环构型是最不稳定的构型 .
Nineteen N 8 were proposed with molecular graphics.Their molecular structures were optimized using CNDO/2 semi-empirical method and the corresponding molecule energies were calculated as well. The total energies showed that the bridgeshape model,with the N-N bond length of 134pm and a dihederal angle of 104°,is the most stable one in all 19 models discussed.
出处
《科技通报》
北大核心
2002年第1期14-17,共4页
Bulletin of Science and Technology
基金
宁波市自然科学青年基金资助项目 (99110 0 7)
关键词
N8
CNDO/2方法
几何构型
量子化学计算
N 8
CNDO/2 method
nitrogen cluster
quantum chemistry calculation
molecular structure
