采用 ab initio HF和密度泛函 B3LYP方法对 [Ti( CO) 6( Au PEt3) ]-配合物稳定性进行系统理论计算 ,并对 Ti— Au金属 -金属相互作用能运用完全均衡校正法对基函数重叠误差 ( BSSE)进行较正 .理论优化的结构与 X射线衍射晶体结构实验值基本相符 ,Ti— Au相互作用能为 1 0 .85 75 e V( B3LYP/ BSSE) .进一步探讨Cu族元素为中心的同系配合物离子 [Ti( CO) 6( MPR3) ]-( M=Cu,Ag;R=Me,H)的电子性质及结合能规律 ,结果表明 :Cu族化合物中 ,Au形成了较为稳定的化合物 ,表现出金属 -金属相互作用影响比较明显 The system stability of [Ti (CO) 6 (Au PEt3)] - complexes was systematically calculated by ab initio HF and density functional B3LYP methods. The equilibrium of Ti-Au metal- Function overlap error (BSSE). The theoretical optimized structure is basically consistent with the experimental value of X-ray diffraction crystal structure, and the Ti-Au interaction energy is 108.575 eV (B3LYP / BSSE) (M = Cu, Ag; R = Me, H), the results show that Au in the Cu group compounds forms The more stable compounds show a more pronounced effect of the metal-metal interaction