卤化铈的化学键性质  

The Bond Properties of Cerium Halide

作　　者：王义[1] 

机构地区：[1]北京大学化学系,北京100871

出　　处：《高等学校化学学报》1992年第4期506-508,共3页Chemical Journal of Chinese Universities

摘　　要：结合Ziegler的过渡态方法和Xα-SW方法,从能量上分析了CeF_4、CeF_3、CeCl_3、CeBr_3的离子键和共价键性质。结果表明,Ce-X(X为卤素)共价键主要由Ce的5d和4f轨道与卤素构成;未成对电子基本分布在Ce的4f轨道上;在成对占据的轨道中有一定程度的Ce_(4f)成分,对Ce-X共价键有相当程度的贡献;CeF_3中离子键起主要作用,其它化合中离子键的程度与共价键接近。With the aid of Ziegler' s transition state method and the improved Xa-SW method, the bond properties of cerium halide are analyzed energetically. The result shows that, the cova-lent bond of Ce-X(X represents halogen) is mainly due to the 5d and 4f orbitals of cerium) The spin unpairedly occupied molecular orbital is primarily composed of the 4f orbital of cerium; Some of the spin pairedly occupied molecular orbitals are formed by the considerable mixture of the 4f orbital of cerium and the orbitals of halogen; The action of ionic bond is principal for CeF3, however, the action of ionic bond is not evidently different from that of covalent bond for the other halides.

关 键 词：卤化铈 化学键 Xα-SW 

分 类 号：O614.332[理学—无机化学]