本文把固体物理学中的电子态密度概念推广到分子晶体的电子结构研究。以[C_0(H_2O)_4(NCS)_2]·(18-C-6)分子晶体为例,取合适的原子簇,用CNDO/2方法计算了总态密度、部分态密度和定域态密度等。通过态密度分析,得到了[C_0(H_2O)_4(NCS)_2]·(18-C-6)分子晶体中定域相互作用的信息,并成功地解释了实验结果。表明态密度分析方法是研究分子晶体电子结构的一种有效工具。 In this paper, the concept of electronic density of states in solid state physics is extended to the electronic structure of molecular crystals. Take the C_0 (H_2O) _4 (NCS) _2] · (18-C-6) molecular crystal as an example, take the appropriate atomic cluster and calculate the total state density, the partial state density and the local state density by CNDO / 2 method Wait. Through the density of states analysis, the information of the localized interaction in the crystal of [C_0 (H_2O) _4 (NCS) _2] · (18-C-6) was obtained and the experimental results were successfully explained. It is shown that the method of density of states analysis is an effective tool to study the electronic structure of molecular crystals.