一、前言 在前文中,我们曾报道了硝酸镧15-冠-5配合物的电子结构,并指出当硝酸根位于冠醚环的同一侧呈伞形结构时,其分子总能量最低。如果用氯根代替硝酸根,进一步研究其分子构型和总能量的变化,将有助于对一些冠醚配合物的结构信息(如NMR,ESCA等)进行解析,为此我们用INDO方法计算了氯化镧15-冠-5配合物的电子结构、分子总能量、几何 I. Preface Earlier, we reported on the electronic structure of the lanthanum-15-crown-5 complex and pointed out that when the nitrate radical is on the same side of the crown ether ring, the total molecular energy is the lowest. If the chloride radical is used instead of the nitrate radical to further study its molecular configuration and total energy change, it will be helpful to analyze the structural information of some crown ether complexes (such as NMR, ESCA, etc.), and for this we use the INDO method to calculate The electronic structure of lanthanum chloride 15-crown-5 complex, total energy of molecules, geometry