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本文利用自编的LCBO—MO(成键轨道线性组合分子轨道)法计算程序,对若干C_7脂肪酮异构体的主要骨架键断裂几率进行理论计算。并与Abbatt等所提供的质谱实验数据进行比较,获得基本一致的定性结果。
In this paper, by using LCBO-MO (Linear Bonding Orbital Molecular Orbital) method, a theoretical calculation of the main skeleton bond rupture probability of some C 7 aliphatic ketone isomers was carried out. And compared with the mass spectrometry data provided by Abbatt et al. To obtain basically the same qualitative results.