近些年来，对过渡金属簇，特别是二聚物的电子结构及光谱性质的研究已成为化学家们非常关心的一个课题，因为这方面的研究能使人们对过渡金属多重键的本质及d轨道在成键中的作用有一个深入的了解和认识．这无论是对配位化学，还是对于材料科学，都有着十分重要的意义．采用全活化空间多组态自洽场方法，对Mo2分子基态的电子结构、光谱性质及势能曲线进行了相对论有效势从头算研究，得出了较为合理的结果,根据计算预测Mo─Mo多重键的键级为4．95． In recent years, the study of the electronic structure and spectral properties of transition metal clusters, especially dimers, has become a topic of great concern to chemists because research in this area has led to the discovery of the nature of transition metal multiple bonds and d The role of orbit in the bond has a deep understanding and understanding. This is of great significance not only for coordination chemistry but also for material science. Based on the multi-configuration self-consistent field method of the all-activated space, the relativistic ab initio study on the electronic structure, spectral properties and potential energy curves of the ground state of Mo2 has been done. The reasonable results have been obtained. According to the calculated Mo- Mo multiple bond The key level is 4.95.