密度泛函方法研究Os_3(CO)_(10)(μ—H)_2的电子结构

Density Functional Study on the Electronic Structure of the Os_3(CO)_(10)(μ-H)_2

用密度泛函方法优化分子片的几何结构,讨论Os_(?)(CO)_(?)(μ-H)_2簇舍物的原子电荷布局规律,为催化活性研究提供理论依据。

Electronic structure and properties of the Os: (CO), (μ - H) 2 has been calculated by means of ADF. Some results obtained may be used for catalytic system.