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在实验工作的基础上， 探索稀土配合物结构理论计算的可能性， 并利用分子模型（ＭＭ＋ ）、ＩＮＤＯ等理论方法计算了α羟基羟酸配体对三价镨钕离子的分离作用， 得到三价镨钕配合物分子的势能差与三价镨钕离子分离因数之间存在同步升降的变化趋势； 计算了配位键的特性以及配体的空间位阴效应； 指出了用分子模型来确定和设计对三价镨钕离子具有高分离因数配体结构的可能性。在实验工作的基础上， 探索稀土配合物结构理论计算的可能性， 并利用分子模型（ＭＭ＋ ）、ＩＮＤＯ等理论方法计算了α羟基羟酸配体对三价镨钕离子的分离作用， 得到三价镨钕配合物分子的势能差与三价镨钕离子分离因数之间存在同步升降的变化趋势； 计算了配位键的特性以及配体的空间位阴效应； 指出了用分子模型来确定和设计对三价镨钕离子具有高分离因数配体结构的可能性。
Based on the experimental work, the theoretical calculation of the structure of rare earth complexes was explored, and the separation of α-hydroxy acid ligands from the neodymium ion was calculated by molecular modeling (MM +), INDO and other theoretical methods. The potential energy difference between the trivalent praseodymium neodymium complex molecule and the separation factor of the trivalent praseodymium and neodymium ion are in the same direction. The characteristics of the coordination bond and the space-site doping effect of the ligand are calculated. The molecular model is used to determine And designs the possibility of having a high separation factor ligand structure for the trivalent praseodymium neodymium ion. Based on the experimental work, the theoretical calculation of the structure of rare earth complexes was explored, and the separation of α-hydroxy acid ligands from the neodymium ion was calculated by molecular modeling (MM +), INDO and other theoretical methods. The potential energy difference between the trivalent praseodymium neodymium complex molecule and the separation factor of the trivalent praseodymium and neodymium ion are in the same direction. The characteristics of the coordination bond and the space-site doping effect of the ligand are calculated. The molecular model is used to determine And designs the possibility of having a high separation factor ligand structure for the trivalent praseodymium neodymium ion.