单羰基钆几何、电子结构和化学键的理论研究

Study on the Geometry, Electronic Structure and Bond of Monocarbonyl Gadolinium

本文利用高精度密度泛函方法对单羰基钆的几何、电子结构和化学键进行了研究。结果表明,在单羰基钆中存在着键合异构现象,稀土元素钆与CO之间的配位键具有一定的特殊性,4f轨道在一定程度上参与了成键。

The geometry, electronic structure and bond of monocar bonyl gadolinium have been studied by using of high accurafe density function method (DET). It is shown that there may be linkage isomerism in the system of monocar bongl gadoliniums, the bond between Gd and CD has about 80% covalent character and the 4f orbitals of Gd play a certain role in the bonding of monocarbonyl gadolinium.