摘要
本文用半经验分子轨道法对亚硝酸分子进行构象分析,同最小分子能量对应,平衡几何构型以顺式稳定,以E_(LUMO)和E_(HUMO)—E_(LUMO)作为得电子指标,对氧化还原稳定性来说,反式的构型大于顺式。
The equilibrium geometry for the nitrous acid molecule have been determined by CNDO/2 method. It is shown that the cis—isolmer is stable as compared the trans.
关键词
亚硝酸
几何异构
分子
Nitrous Acid
Geometrical Isomerism
