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本文分析了链状共轭烃HMOπ电子总能量(E_π)与拓扑参量的关系。推导了树图无规走步数的拓扑公式。通过对无规走步数的实际计算,论证了用分子图中可能出现的五种键来描述链烃E_π的加和性是可能的。在此基础上提出了一种五参数稳定性判据,并确定了这五种键的键能。对100多个(文中只列举部分)共轭分子的稳定性作出了合理的解释。此外,也讨论了本方案与新近提出的以无环本征多项式所代表的参考结构的关系,指出两者所表征的物理图象是一致的。
In this paper, the relationship between the total energies (E_π) and the topological parameters of HMOπ chain conjugated hydrocarbons has been analyzed. The topological formula of random walking number of tree is deduced. Through the actual calculation of random walking number, it is demonstrated that it is possible to describe the addition of the chain hydrocarbon E_π with five kinds of bonds that may appear in the molecular graph. Based on this, a five-parameter stability criterion is proposed and the bond energies of the five keys are determined. A reasonable explanation of the stability of more than 100 conjugates (enumerated in the text) is given. In addition, the relationship between the proposed scheme and the recently proposed reference structure represented by the acyclic eigenpolynomial is also discussed. It is pointed out that the physical images represented by the two are consistent.