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本文采用可调相邻原子间距离及共振积分的Ｐ．Ｐ．Ｐ．－ＳＣＦ－ＣＩ分子轨道法．计算程序为自编的Ｐ．Ｐ.Ｐ.－ＳＣＦ－ＣＩ－１程序，采用ＡＬＧＯＬ－６０语言。计算在ＴＱ－１６型计算机上进行．对含有１６个共轭ｐ－轨道原子的蒽醌，经２５次迭代即可收敛自洽．计算时间为 １０分钟左右。 本文计算了几个与染料化学有关的简单有机化合物──非交替烃的富烯、含氮杂原子的吡啶、含氧原子的１，４萘醌、９，１０－蒽醌的键级、键长、电荷密度及单重态、参重态跃迁能．计算结果与实验光谱数据符合得很好． 因此可以认为，该法可适用于计算具有较大共轭体系的染料及中间体化合物的吸收光谱．
In this paper, the distance between adjacent atoms can be adjusted and the resonance integral P P. P. -SCF-CI molecular orbital method. Calculation procedures for the self-P P.P.-SCF-CI-1 program, using ALGOL-60 language. Calculations are performed on a TQ-16 computer. Anthraquinones containing 16 conjugated p-orbital atoms converge and self-consistent after 25 iterations. Calculation time is about 10 minutes. In this paper, several simple organic compounds related to dye chemistry, such as fulvenes with non-alternating hydrocarbons, pyridine with nitrogen heteroatoms, 1,4-naphthoquinone with oxygen atom, bond-level with 9,10-anthraquinone, Long, charge density and singlet state, parametric state transition energy. The calculated results are in good agreement with the experimental spectral data. Therefore, it can be considered that this method can be applied to calculate the absorption spectra of dyes and intermediate compounds with larger conjugated systems.