苯系共轭分子的能级和分子轨道计算

THE CALCULATION OF THE ENERGY LEVEL AND MOLECULAR ORBIT OF THE CONJUGATED MOLECULES OF THE BENZENE SERIES

本文以Hückel分子轨道理论为基础,提出苯系共轭分子的能级和分子轨道的一种简便计算方法,建立了骨架方程和基函数的概念,求出了一些苯系共轭分子的骨架方程和常见基的基函数。将骨架方程和基函数联立求解,即可求得无量纲能级X,从而得到能级E。将X之值代入轨道系数方程组并求解,即可得到分子轨道系数。

Based on the theory of molecular orbit by Huckel a simple and convenient method for calculating the energy level and molecular orbit of the conjugated molecules of the benzene series is presented and concepts of framework equation and functions of radicals are established. The framework equations of some conjugated molecules of the benzene series were determined, so were functions of some commonly seen radicals. The results are tabulated for reference.Taking the framework equation and the function of radicals as simultaneous equations the dimensionless energy level X can be determined. This in turn will give the energy level E. Substituting X into the coefficient equation system of molecular orbits the coefficients of the molecular orbits can be easily obtained.