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作者提出定量双区公式后,已有可能对全部苯系多环芳烃母体(PAH)的致癌性能,进行理论预筛选。这涉及计算全部八环以下PAH的简单分子轨道参数,即使借图和群的简化,其计算量用常法也难于设想。原则上应可实现下述问题:即不从外部输入任何数据,指令算机计算八环及以下PAH的全部主要挥克分子轨道参数(HMO)。对整类化合物的这种计算,称为一览子分子轨道计算(WMO)。现在,我们首次实现了这种WMO,指令算机(TQ-16及DJS-6算机)自动算得了1079种PAH的全部271种七环以下及部份八环的主要HMO参数。
After the authors proposed a quantitative double-zone formula, it has been possible to perform theoretical pre-screening of carcinogenicity of all PAHs. This involves the calculation of simple molecular orbital parameters for all PAHs below the octahedron. Even with the simplification of borrowing and grouping, it is hard to imagine the amount of calculations using the usual method. In principle, the following problems should be fulfilled: That is, without inputting any data from the outside, the command computer computes all the main momentary molecular orbital parameters (HMOs) of the PAH in the eight rings and below. This calculation of the entire class of compounds is referred to as a list of molecular orbital calculations (WMO). For the first time, we implemented this WMO, and the commanding computers (TQ-16 and DJS-6) automatically calculated the main HMO parameters for all 271 seven-ring and some eight-octahedrons of 1,079 PAHs.