论文部分内容阅读
用量子化学从头算方法 ,在ROHF/LANL2MB水平上 ,对Cu(Ⅱ ) VO(Ⅱ )进行了理论计算 ,优化得到了它的单、三重态的平衡几何构型 ,计算了它们的谐振动频率 .结果表明 :该配合物分子的三重态比单重态稳定 ,电子自旋布居高度集中在O(5 )和V(6)原子上 ,只有少许电子自旋布居在Cu(1)和其他原子上 ,Cu(1)原子和V(6)原子的自旋布居符号相同 ,体系中存在较强的自旋离域效应 .体系的前沿轨道主要由Cu原子和V原子d轨道和配体原子的p轨道组成 ,这种组成有利于桥配体与磁中心之间的电子转移
The quantum chemical ab initio method was used to calculate the equilibrium geometry of Cu (Ⅱ) VO (Ⅱ) at ROHF / LANL2MB level. The equilibrium geometric configurations of the Cu (Ⅱ) VO (Ⅱ) The results show that the triplet state of the complex is more stable than that of the singlet state, and the electron spin population is highly concentrated on the O (5) and V (6) atoms. Only a few electron spins occupy the Cu (1) and On other atoms, the spin-dwelling symbols of Cu (1) atom and V (6) atom are the same, and there is a strong spin-delocalization in the system. The frontier orbital of the system is mainly composed of Cu atom and V atom d orbit The p-orbital composition of a bulk atom, which facilitates the electron transfer between the bridge ligand and the magnetic center