Abstract
Ab initio Hartree Fock (HF) theory and Density Functional theory (DFT) have been used to predict the Gibbs free energy of formation (ΔGf0) for uranium (VI) hydrolysis complexes. B3LYP is a better method to calculate the chemical properties of the complex and large molecules. The calculations were performed in the presence of solvent (water) by using the dielectric continuum modeling PCM method as well as the revised Born model. The pressure parameter p=1354atm was used to reproduce the entropy of ions in solution. The calculated energy demonstrates that PCM model is better than Born model in calculating the hydration energy. The primary hydration shell has been included in the calculation. It shows that the B3LYP calculated results inclusive of the primary hydration shell and the PCM hydration energy have reasonable agreement with experiments.
