本文用HMO法对聚N-乙烯咔唑—2,4,7-三硝基芴酮-9电荷转移复合物体系的电子能带结构进行了计算。计算结果表明:1)硝基取代的数目是影响硝基芴酮-9前线轨道能量的主要因素,而取代基的位置是次要因素;2)硝基取代基的数目及位置虽然影响骨架上轨道大小的对称性,但不影响其位相的对称性。本文还对此光导体系的频谱响应作出了解释。 In this paper, the electronic band structure of poly (N-vinylcarbazole) -2,4,7-trinitrofluorenone-9 charge-transfer complex was calculated by HMO method. The results show that: 1) the number of nitro-substituted is the main factor affecting the frontier orbital energy of nitrofluorenone -9, and the position of the substituent is a secondary factor; 2) The number and position of nitro substituents affect the orbital Size symmetry, but does not affect the symmetry of its phase. This article also explains the spectral response of this photoconductive system.