A Relativistic DFT study of the structure and vibrational frequencies of the gaseous UF4

We have compared the performance of the widely used generalized gradient approximation (GGA) functions for calculating the bond lengths, vibrational frequencies, total energies and population analysis of four geometric symmetries(Td, C3v, C2v and D2d) of gaseous UF4 molecule. To describe the uranium and fluorine atoms we employed all-electron scalar relativistic double-numeric-polarized (DNP) basis sets. The calculated vibrational frequencies are in good agreement with the experimental and referenced data. Calculations show that energy of Td symmetry is the lowest among the four geometric symmetries, therefore, the stability of Td symmetry is the best among those four symmetries in respect to the calculated values.