【摘要】 在ａｂｉｎｉｔｉｏ水平上对含ｃｉｓ／ｔｒａｎｓ－Ｍｏ２Ｓ４核和含Ｍｏ２Ｏ４核簇合物的电子结构进行了研究．对钼原子选取和构造了一组适合于含Ｍｏ—Ｍｏ金属键的双核钼簇合物从头算的（４ｓ４ｐ２ｄ）基组，利用该基组并结合自然键轨道（ＮＢＯ）方法，对含上述簇胳的３个簇合物的电子结构进行了研究，并与相应的钨簇合物进行了比较更多还原

【Abstract】 Using ab initio method, the electronic structures of the clusters containing the cis (Ⅰ)/ trans (Ⅰ) Mo 2S 4 and Mo 2O 4(Ⅱ) core have been studied. The ( 4s4p2d ) pseudopotential basis set of Mo atom has been chosen for the calculations of the dinuclear molybdenum clusters by optimizing the geometry of cluster(Ⅰ). The chemical bondings of three clusters are discussed by using the natural bond orbital(NBO) method and comparing with the similar dinuclear tungsten clusters. The IR vibration frequencies of three clusters have been calculated, the main absorption bands are assigned and compared with each other. The electronic spectra have been calculated using the CIS method, it is shown that the lowest excited states of three clusters are the result from two transitions, σ (Mo Mo) → π * (Mo X t) (X=S,O) and σ (Mo Mo )→ σ * (Mo Mo) , and the contribution of the former are greater.更多还原