The electronic structures of clusters Co6(μ3-E)8(CO)6(E:-S,-Se) have beencalculated by using the DV-SCC-Xα method. The calculated results show that there aretwo types of MO energy distribution. Below -13eV forⅠ, the distribution of MO energiesare discrete and sparse, but above the vdse (-13eV), the energy levels of their MO arerelatively very dense levels. The sam is true of clusterⅡ (-14eV). Also the MO energiesbelonged to Co-Co bonding all lie in the highest energy group but those belonged to Co-Ebonding are more sparse and low. Finally, the negative or positive charge of atoms incluters also is significant. Co charged 0.39 (Ⅰ) and 0.26 (Ⅱ), face-bridging S 0.54, Se 0.73,terminal carbonyl C-1.01 (Ⅰ) and -1.14(Ⅱ). These festures are related to their chemicalproperties under discussion.
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