【摘要】 用量子化学从头算方法对过渡金属原子二聚体V2 、Co2 ,双金属VCo及其二聚体 (VCo) 2 的各种组态及化学键 ,在HF Lanl2DZ水平进行了研究 ,并用MP2作了电子相关能校正 .计算结果表明 :V2 的五种可能电子组态中 ,3 Σg态最稳定 ,Co2 则是 5重态更稳定 .VCo金属对中 ,V与Co的前线轨道相似 ,均为sd3 杂化 ,可形成 1～ 7重态的电子组态 ,其中单态、七重态较稳定 .比较 (VCo) 2 二聚体的 12种异构体的几何构型与化学键 ,发现直线、折线型结构中有强弱交替的定域键 ,而菱形结构的 (VCo) 2 则是正常的金属键更多还原

【Abstract】 The transition-metal dimers V 2, Co 2, bimetal cluster VCo and (VCo) 2 have been calculated using quantum chemistry ab initio method at MP2/LanL2DZ level. The calculation results showed that, there are 5 possible electronic states of V 2, and the triplet state is the most stable. Moreover, quintuplet state is the most stable for Co 2. For the bonding of metallic pair VCo, the frontier orbitals of V and Co are analogue. Both of them have sd 3 hybrid orbitals, and overlap each other to form 1～7 multiple electronic configurations. Compared isomers of (VCo) 2, there are the special characters of week-string alternant bonds in liner configurations and normal metallic bonds in rhombus configurations.更多还原