摘要
All-electronic relativistic density functional theory (DFT) method has been used to study the U2F6 molecule. Results from calculations predict the existence of U2F6 molecule, which has been found to be stable with a multiply bonded U2 unit. The calculations also predict that D3d symmetry of U2F6 is more stable than D3h. The optimized geometries, vibrational frequencies and infrared intensities are reported for D3d symmetry of U2F6 from Becke Three-parameter Lee-Yang-Parr (B3LYP) function with triple zeta valence plus polarization functions basis set (TZP). The bond dissociation energy (BDE) for U-U bond in the U2F6 was obtained using the same method. In addition, the entropies of U2F6 have been investigated at temperature rang from 0 to 3000K in 10 steps using the B3LYP method.
All-electronic relativistic density functional theory (DFT) method has been used to study the U2F6 molecule. Results from calculations predict the existence of U2F6 molecule, which has been found to be stable with a multiply bonded U2 unit. The calculations also predict that D3d symmetry of U2F6 is more stable than D3h. The optimized geometries, vibrational frequencies and infrared intensities are reported for D3d symmetry of U2F6 from Becke Three-parameter Lee-Yang-Parr (B3LYP) function with triple zeta valence plus polarization functions basis set (TZP). The bond dissociation energy (BDE) for U-U bond in the U2F6 was obtained using the same method. In addition, the entropies of U2F6 have been investigated at temperature rang from 0 to 3000K in 10 steps using the B3LYP method.
