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在Borh Oppenheimer近似下 ,应用量子化学的密度泛函理论方法研究了混合价Taube离子中金属与配体之间的振动 (Q 振动模式 )、桥配体内的振动 (6a振动模式 )以及这两种振动的组合。发现这三种振动模式都可以看成简谐振动。Q 振动使Rul和Ru 2原子上的电荷发生不对称的分布 ,这种不对称分布来源于Ru和NH3配体之间的电荷转移 ;桥配体的 6a振动对Rul和Ru 2原子上的电荷影响是对称的 ,在与Q 振动的组合中 ,桥配体的 6a振动增加了Ru1和Ru 2原子上电荷的不对称性分布。在这种组合中 ,Q 振动对Ru原子电荷分布起主导作用。文中简要地讨论了Taube离子中金属原子电荷分布与Fe2 O11体系的差别。
In the Borh Oppenheimer approximation, the vibration of the metal and ligand (Q mode of vibration), the vibration of the bridge ligand (6a mode of vibration) and the two of the mixed valence Taube ions Vibration combination. It is found that all three vibration modes can be regarded as harmonic vibration. The Q vibration causes an asymmetric distribution of the charge on the Rul and Ru 2 atoms. The asymmetric distribution is derived from the charge transfer between the Ru and NH 3 ligands. The 6a vibration of the bridge ligand affects the charge on the Rul and Ru 2 atoms The effect is symmetric and in the combination with Q vibration the 6a ligand of the bridge ligand increases the asymmetry distribution of charge on Ru1 and Ru2 atoms. In this combination, Q vibration plays a dominant role in the distribution of Ru atomic charge. In this paper, we briefly discuss the difference between the metal atom charge distribution in Taube ion and Fe2 O11 system.