Spectroscopic Investigation and Molecular Dynamics of UO2(Cl4)2- and UO2(F5)3- Ions

Abstract

Force field studied of UO₂(Cl₄)^2- [XY₂Z₄] and UO₂(F₅)^3- [XY₂Z₅] of bipyramidal type molecules and ligands have been carried out using the kinetic constant method. The structural parameters and vibrational frequencies for the ions under study are presented. The method of kinetic constants is employed to evaluated the molecular constants viz., force constants, compliance constants, mean square amplitudes and mean amplitudes for the ions UO₂(F₅)^3- have been evaluated. The kinetic constants are presented, it is observed that the angle-angel interaction kinetic constants K_ββ, K'_ββ and K_αβ are uniquely negative for UO₂(Cl₄)^2- and UO₂(F₅)^3- and K_ββ is negative in UO₂(Cl₄)^2- and it is observed that all the constants are expected to be in the characteristic values. A fresh set of force constants evaluated in the present study, it is noticed that the structuring force constant for the U-O bond (f_d) is much stronger then that of the U-Cl and U-F bonds (f_r.) this means that the U-O bonds is much stronger than the U-Cl and U-F bonds in these ions. Further it is seen that the value of f_d agrees quite well with the value reported in the literature.