键轨道线性组合分子轨道法与有机共轭分子的结构

LINEAR COMBINATIONS OF BOND ORBITALS MO METHOD AND THE ELECTRONIC STRUCTURE OF CONJUGATED MOLECULES

本文提出了键轨道线性组合分子轨道(LCBO MO)法,并用这个方法处理若干类型交替烃的Π键结构。给出同系物分子Π电子能量、波函数以及键级的通式。阐述了共轭能和成环能产生的根据。LCBO MO法使用价键模型,计及了“π键”间的相互作用,得到与共轭效应符合的结果,因而对价键理论有所发展。

A new MO met hod consisting of linear combinations of bond orb it als(LCBO)has been proposed to treat the electronic structures of linear and cyclic conjugated moleculesGeneral expressions for the wave functions and energies of MO's of some homologous series were obtained.