通过对一系列层状及链状金属化合物能带结构的计算和理论分析，指出其分子结构的低维性是导致金属原子与主族桥原子间离域ｄ－ｐπ键的存在的主要原因，并阐述了其所形成的ｄ－ｐπ（π）能带的性质。通过对该能带的研究，建立了以ｄ电子数判断固体导电性的简便方法，阐明了电荷转移现象及其对导电性的影响，并指出了ｄ电子巡游性的本质。 Through the calculation and theoretical analysis of the band structure of a series of layered and chained metal compounds, it is pointed out that the low-dimensional molecular structure is the main reason for the existence of the delocalized d-pπ bond between the metal atom and the main bridge. The properties of the d-pπ (π) band formed by it are described. Through the study of the energy band, a simple and convenient method to judge the solid conductivity by the number of d electrons was established, and the phenomenon of charge transfer and its influence on conductivity were elucidated. The essence of d - electronic cruising was also pointed out.