采用量子化学半经验ＭＮＤＯ、ＣＮＤＯ／２晶体轨道方法，对酚醛树脂的热裂解产物，即聚并苯不同分子宽度下的系列结构进行了探讨，指出了结构稳定性和电荷分布的变化规律。能带结构分析表明：该类分子具有较好的本征电导率，分子的准一维体系向二维拓宽，将使能隙趋于变小，本征电导率增加，此与裂解温度高则聚合度和电导率相应增加的实验结果一致。 The semi-empirical MNDO and CNDO / 2 crystal orbitals were used to investigate the thermal decomposition products of phenolic resin, ie, the structures of different molecular widths of polyacene. The stability of the structure and the variation of charge distribution were pointed out. The energy band structure analysis shows that: these molecules have better intrinsic conductivity, the quasi-one-dimensional molecular system to broaden the two-dimensional, the energy gap tends to become smaller, the intrinsic conductivity increases, with the pyrolysis temperature is high The results of experiments with correspondingly increased degree of polymerization and conductivity were consistent.