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本文提出一种用等效杂化轨道代替大分子中部份分子片的EHMO计算方法。这种方法能节省大量计算时间。计算实例表明在被取代的分子片与分子主体只有σ键连接的情况下,这种取代对分子的净电荷分布、键级、键强函数和成键度等的影响都很小,对主要分布区域不紧邻着等效杂化轨道的分子轨道能级也影响很小。只要适当选择被取代的分子片和等效杂化轨道,计算结果和完整分子的计算结果实际上提供同样多的有用信息。
In this paper, we propose an EHMO calculation method to replace some of the molecules in the macromolecule with an equivalent hybrid orbital. This method can save a lot of computing time. The calculation example shows that the effect of the substitution on the net charge distribution, the bond order, the bond strength function and the bond degree of the molecule is very small, The molecular orbital energy level of the region not immediately adjacent to the equivalent hybrid orbit also has little effect. As long as the proper choice of the molecular fragment to be replaced and the equivalent hybrid orbitals, the calculation results and the calculation of the complete molecule actually provide as much useful information.