M_nP_m~+原子簇结构的ab initio从头算(M=Cr,Mn,n=1～3,m=2～12)

应用ahinitio计算程序，我们对飞行时间质谱产生的谱图进行了理论分析。稳定的MnnPm+和CrnPm+的结构基本上是多面体，仅有少数结构为环状和平面的。在计算中，我们尚未发现有链状的簇合物，这与风簇绝大多数是多面体是相一致的。因此，单枚金属簇合物的形成机制很大可能是金属进入磷形成的笼簇中。一般地说，除了磷的个别笼状团簇外，金属和磷相互成键是普遍存在的；在二核、多核金属磷簇合物中，金属间相互作用不常见，绝大多数是通过桥磷相连的。

Ab initio Calculation Analysis for Non-crystal Cluster MnPm~+(M=Cr,Mn, n=1～3, m=2～12)

Using the ab initio ca1culation software, we analysed the scries of MnPm+ dctccted by TOF,and supplied their possible structure. Most stable MnPm+ clusters are polyhcdrons, scarely ring orplanar shape, and no chain-shape structure is found; so the possible foundation of metal phos-phide cluster is that mctal atom moves into phosphorous cages or polyhedrons. Generally speak-ing, the bond action bctwecn mctal and phosphorus always exists except the scveral special ones;but metal-mctal bond was scldom found in bi- and multi-mctal phosphidc cluster, and thebridged-phosphorus is always in vision in these clusters.