论文部分内容阅读
对于共轭分子的H(?)ckel分子轨道和能级计算,唐敖庆等提出了图论法.在前人的工作基础上,本文提出割键法则.文中首先引入键率的概念,将轨道系数和能级的计算问题转化为键率和能级的计算问题.遵守文中建立的割键法则,割断分子结构图中若干个键,同时改造原子的库仑积分,就能将复杂的分子结构图用互相独立的子图集合来代替.每个子图的久期行列式都应等于零.据此,就能建立起以能级和键率为未知数的方程组(称为键率方程组),解之即得能级和键率.由于子图结构简单,所以应用此法可使计算工作大为简化,此法广泛地适用于各种复杂的共轭分子.文中以杂基多基分子为例进行了计算.
For the calculation of H (?) Ckel molecular orbitals and energy levels of conjugated molecules, Tang Ao-qing et al proposed a graph theory method based on the work of predecessors.In this paper, the concept of bond-rate was introduced firstly, And the calculation of the energy level into the calculation of the bond rate and energy level.With the cut-key rule established in the article, cut a number of keys in the molecular structure diagram, at the same time transform the atomic Coulomb integral, can complex molecular structure with Independent subgraph sets instead of each of the subgraphs duration determinants should be equal to zero.Accordingly, the system can be established with the energy level and the bond rate is unknown system (known as the key rate equations), solution That is, the energy level and the bond rate.Because of the simple structure of the subgraphs, the application of this method can greatly simplify the calculation work.This method is widely applicable to a variety of complex conjugated molecules.In this paper, Calculated.