搜索

x
中国物理学会期刊

LCAO—SCF方法中的非线性积分方程

CSTR: 32037.14.aps.18.553

ON THE NON-LINEAR INTEGRAL EQUATIONS IN LCAO-SCF METHOD

CSTR: 32037.14.aps.18.553
PDF
导出引用
  • 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.

     

    目录

    /

    返回文章
    返回