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在紧邻原子轨道重迭的假设下,应用哈德里-福克-罗堂(Hartree-Fock-Roothaan)自洽场理论推导了直链共轭烯烃的电子能谱。讨论了共轭烯烃最长吸收波和最小垂直电离能的同系线性规律。
Under the assumption of the overlap of atomic orbitals, the electron energy spectra of linear conjugated olefins were deduced using Hartree-Fock-Roothaan self-consistent field theory. The homology linear law of the longest absorption wave and the minimum vertical ionization energy of conjugated olefin was discussed.