摘要
根据烷基苯、芳胺和硝基苯电离能的变化规律 ,发展了一种根据分子结构计算烷基苯、芳胺和硝基苯的第一电离能的方法 .对 49种化合物的计算结果表明 ,计算值与实验值的一致性令人满意 ,平均绝对误差 0 .1 3ev ,平均相对误差 1 .66 % .
A method, the group contribution method, was developed which can be used to calculate the ionization potential of alkyl benzenes, aromatic amines and nitro benzenes from the molecular structure, the calculated results showed that the calculated ionization potentials were in good agreement with the experiment data, the mean absolute deviation and relative deviation were 0.13eV and 1.66% respectively.
