LaX_3(X=F、Cl、Br、OH)晶体中的化学键参数计算

CALCULATION OF CHEMICAL BOND PARAMETERS IN LaX_3(X=F,Cl,Br,OH)CRYSTALS

稀土化合物中稀土离子和配位体的成键性质一直是人们注意研究的课题之一,一般认为属于离子键,但具有少量的共价性,然而,具体的数量级尚不清楚。本文利用Phillips,VanVechten和Levine理论,对LaX_3(X=F、Cl、Br、OH)晶体的键性和有关参数进行了具体计算,定量指出了镧离子和配体成键的离子性和共价性程度,比较了各晶体中有关的键参数,发现了和宏观物理现象相关的规律。1

By using the phillips-Van Vechten-Levine theory, the parameters of chemical bond inLaX_3 (X = F, Cl, Br, OH) crystals have been calculated. The covalency of La-X bond obtai-ned was about 5%, and the order of covalency values in bonds of lanthanum ion with vari-ous ligand agrees with that in the nephelauxetic series.