关于含杂HMO中参数h,k的研究

本文对含杂HMO的参数h,κ在较大范围内进行了系统的计算,并设法造一函数F(h,κ)将得到的总π电子能与化合物的原子化热数据进行比较。结果表明,即使对于杂原子二元取代苯的三种异构体面言,对于相同的杂原子都不存在普适的h,κ。计算结果也表明,h,κ参数在一定范围内变动时,对HMO结果在定性方面不会带来实质性的影响.

Study on the heteroatom parameters h and k in HMO.

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.