Lanthanide halides (LnX3) (Ln: La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb; X: F, Cl, Br, I) and their liquid mixtures with alkali halides (AX) (A: Li, Na, K, Rb, Cs; X: F, Cl, Br, I) have important usage area in nuclear reactor technology and halogen lamp industry. As the technology advances, structure of these mixtures should be well understood.
In this thesis study, we have studied equilibrium structures, bond lengths and bond angles of molecular clusters of lanthanide halides and their liquid mixtures with alkali halides by an ionic potential model and corresponding molecular dynamic program for analyzing ionic clusters structure.
In mixtures of lanthanide halides with alkali halides, structure of fourfold coordination rare earth (lanthanide) atom with halogens are and symmetry.
We hope that our results of investigation equilibrium structures, bond lengths and bond angles of liquid ALnX4 mixtures with potential model that include polarization energy would help latter works.