分子軌道計算
The electronic structure of an incomplete cubane-type tungsten cluster [W3S4(H2O)9]4+(W3) has been calculated by the discrete-variational Xα method, and it is compared with that of the corresponding molybdenum cluster [Mo3S4(H2O)9]4+(Mo3). The Mulliken population analysis indicates that the tungsten atoms in W3 are more positive than molybdenum atoms in Mo3, and that μ-S's in W3 is more negative than those in Mo3, which can be explained by the electronegativity-difference between the two metals.
