A Relativistic Density Functional Study of the U₂F₆ Molecule

Yunguang Zhang

School of Science, Xi'an University of Posts and Telecommunications, Xi'an, China.

DOI: 10.4236/jmp.2012.38113                

Abstract

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 D_3d symmetry of U₂F₆ is more stable than D_3h. The optimized geometries, vibrational frequencies and infrared intensities are reported for D_3d 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.

Keywords

Molecular Structure; Vibrational Frequency; Bond Dissociation Energy

Conflicts of Interest

The authors declare no conflicts of interest.

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