摘要
采用半经验INDO法，完成了Waugh-型镍钼杂多酸（NH44）6〔NIMO9O32〕·6H2O的量子化学计算，得到146个成键轨道和78个反键轨道，轨道能级，电荷和键序等数据。通过对这些数据的分析，表明杂多酸分子中端氧和Ni都可能为化学活性中心，各原子轨道在分子轨道中都占有一定比例，其HOMO和LUMO能级皆为负值，其体系具有进一步接受电子的能力。这些结论与实验事实一致。
Semi-empirical INDO-SCI method has been used for calculating on 9-molybdonickclate het-cropoly ion of Waugh structure.The front molecular orbitals, orbital energies, bond orders,atomic charges havc been obtaincd. The front molecular orbitals consist of orbitals of all atoms inthe molecule and there is more composition of terminal O and d orbital of Ni in the highest occu-pied orbital and the lowest unoccupicd orbital. It indicatcs that 9-molybdonickelate heteropoly ionof Waugh structure is a multi-functional catalyst.
