【摘要】 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[C₀（H₂O）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[C₀（H₂O）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。更多还原

【Abstract】 The concept of electronic density of states in Solid State Physics has been extended to study of electronic structure of molecular crystal. As a exanple,the total and partial and local density of states for the molecular crystal [C₀（H₂O）₄（NCS）₂]·（18-Crown-6）were calculated by CNDO/2 quantum chemical method based on a simpler cluster Con- formations of local interaction about this crystal have been obtained simply and clearly.Some experimental results were interpreted successf- ully by us.It is shown that analysis of density of states is an effective method for study of the electronic structure of molecular crvstal.更多还原