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本文推广了Roothaan的原子轨道线性组合自洽场方法,用以处理无限长的具有共轭双键系统的分子的电子能谱。文中得到一组非线性积分方程,并讨论了方程及其解的性质,尤其是能否有特异解的存在的问题,以及线性化的方法与有关的近似解法。Roothaan's LCAO-SCF method is extented to the problem of an infinite long-chain, conjugated molecule. A system of non-linear integral equation is obtained. The nature of the equation as well as the question of the existence of anomalous solutions are discussed. Finally, we suggest a methed of linearization and approximations.







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