利用对称点群的不可约表示,计算了某些二硫属过渡金属化合物TX_2(T=Ti、Zr、Hf、V、Nb、Ta、Mo、W;X=S、Se)的配位体群轨道能量,定性地给出了TX_2的分子轨道能级简图和简单的键结构模型。探讨了这类化合物的结构与润滑性能的关系。指出这类物质的堆积方式、对称类型和电子占有d轨道的情况对润滑性能有较大影响。 Using the irreducible representation of the symmetric point group, the ligand group of some dithio-transition metal compounds TX_2 (T = Ti, Zr, Hf, V, Nb, Ta, Mo, W; X = S, Se) Orbit energies, a simplified diagram of the molecular orbital energy levels and a simple bond structure model of TX_2 are given qualitatively. The relationship between the structure and lubricity of these compounds was discussed. It is pointed out that the accumulation of such materials, the symmetry type and the d orbital occupancy of electrons have a great influence on the lubrication performance.