Ab initio study on the electronic structures and the spectra properties of the Mo2X4 (X = S, O) clusters

作者：Zhang YF; Wu LM; Li JQ^*; Huang ZX; Hu JM; Zhou LX

来源：Chemical Journal of Chinese Universities, 1998, 19(10): 1659-1665.

• dinuclear molybdenum clusters
• IR spectra
• electronic spectra
• chemical bond

Using ab initio method, the electronic structures of the clusters containing the cis( I )/ trans( I ')-Mo2S4 and Mo2O4( 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, sigma((Mo-Mo))-->pi((Mo-xt))* (X = S,O) and sigma((Mo-Mo))-->M(Mo-Mo)*, and the contribution of the former are greater.

• 出版日期1998-10
• 单位福州大学