Structural and Electronic Properties of Actinides Fluorides: a Density Functional Study

Using local density approximation and generalized gradient approximation functions, we carried out relativistic density functional studies on the molecular structure and vibrational frequencies of actinides fluorides (ThF4, UF4 and UF6). Bonding lengths are in good agreement with available experimental data. Bonding energies and vibrational frequencies are predicted with relativistic scalar ZORA effects.