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. In this paper, the parameters h and κ of HMOs were systematically calculated over a wide range and a function F (h, κ) was calculated to compare the total π electrons obtained with the heat of atomization of the compounds. The results show that, even for the three isomers of heteroatomically dibasic benzene, none of the h and kappa for the same heteroatom exists. The calculation results also show that, h, κ parameters in a certain range of changes, the qualitative HMO results will not have a substantive impact.