摘要
应用HF、 MP2和杂化的B3LYP方法，使用3-21G基组，对H8Si8O12 和H8Si7TiO12团簇的几何构型、总能进行了计算，并在B3LYP/3-21G的水平上对硅原子的核磁共振化学位移进行了研究，得到的几何构型，以及核磁共振化学位移与实验结果进行了比较，发现吻合得很好。计算了H8Si８O12和H8Si7TiO12团簇的Mulliken布居数的大小。并对Si原子被Ti原子取代前后的H8Si８O12体系的几何构型、 Mulliken布居数的变化进行了比较和研究。
Geometry optimization, the total energies and chemical shift of Si in H8Si8O12 and H8Si7TiO12 clusters are calculated at the level of HF, MP2 and B3LYP employing 3-21G basis sets. The obtained theoretical results of geometry, together with the chimical shift of Si, H8Si8O12 cluster is in good agreement with the experimental results. Geometry of H8Si7TiO12 cluster is also discussed.
