关键词: 计算, 参数, 分子轨道理论, 共轭(化学键), 休克尔分子轨道

In the present paper, the HMO calculation with the parameters h and k for the three isomeric disubstituted benzenes (see Fig. 1, all figures and equations are shown in the Chinese Text.) was performed in a wide range in order to assess whether a common set of h and k exists.

Key words: CALCULATION, PARAMETER, MOLECULAR ORBITAL THEORY, CONJUGATE, HUCKEL MOLECULAR ORBITAL