【摘要】 本文提出了一种新的处理具有重复单元分子的量子化学计算方法:将整体分子轨道写为单元分子轨道的线性组合(LCUO方法).采用差分方程方法,在非周期性边界条件下,对简单情况得到了有限解形式的解析解.更正了文献[7]中的错误.得出了饱和链烃的电子能级的理论公式:■结果表明,此公式可用以解释非共轭体系的同系线性规律.更多还原

【Abstract】 A new quantum chemistry method is given to study the molecules which consist of repeated units.The molecular orbitals for whole system are written as the linear combination of the single unit orbitals（LCUO method）.Using differential equation method with non-periodic boundary conditions,we get finite analytic solutions in some simple cases.The errors in the reference[7]are corrected.The theoretical formula of the electronic energies of saturated acyclic hydrocarbon is given as follows: E=α+2γcos（pπ）/（N+1）±（β²+4γ²cos²（pπ/N+1））^1/2p=1,2,…,N. This formula can be used to explain the linearity of saturated acyclic homologous hydrocarbon.更多还原