论文部分内容阅读
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。
The geometries of H8Si8O12 and H8Si7TiO12 clusters were calculated using HF, MP2 and hybrid B3LYP methods. The 3-21G basis set was used to calculate the geometries of the clusters. Resonance chemical shift was studied, the geometry obtained, as well as NMR chemical shifts and experimental results were compared and found to be in good agreement. The size of Mulliken population of H8Si8O12 and H8Si7TiO12 clusters was calculated. The geometrical configurations of H8Si8O12 system before and after Si atom substitution by Ti atom and the population change of Mulliken population were compared and studied.