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采用从头算 Hartree-Fock方法对具有 Keggin结构的多金属氧酸盐离子 α-[Si W12 O40 ]4-进行优化 .以基态几何为基础 ,进行单激发组态相互作用 ( CIS)计算 .结果表明 ,WO6单元形成扭曲的八面体 ,而 Si O4部分仍具有准四面体结构 ;阴离子的 4个三金属簇 W3 O13 可容纳 3～ 4个负电荷 ,从微观结构上揭示了杂多阴离子拥有大量负电荷仍能稳定的原因 .
The ab initio Hartree-Fock method was used to optimize the polyoxometalate ionα- [Si W12 O40] 4- with Keggin structure.A single-excitation configuration interaction (CIS) calculation based on the ground state geometry was carried out.The results show that , The WO6 unit forms twisted octahedron, while the Si O4 portion still has a quasi-tetrahedral structure; the three trivalent metal clusters W3 O13 of the anion can accommodate 3 to 4 negative charges, revealing from the microstructure that the heteropolyanion has a large amount of negative charge The reason why the charge can still be stable.