Potential Function and Thermodynamic Property of UO (cited: 2)

Potential energy scan for uranium oxide (UO) was performed by ab initio configuration inter-action (CI) method and density functional theory methods at the PBE1 and the B3LYP levels in combination with the (ECP80MWB_AVQZ+2f) basis set for uranium and 6-311+G* foroxygen. The dissociation energies of UO, after being corrected for the zero-point vibrational energy, are 2.38, 3.76, and 3.31 eV at the CI, PBE1, and B3LYP levels, respectively. The calculated energy was fitted to potential functions of Morse, Lennard-Jones, and Rydberg. Only the Morse function is eligible for the potential. The anharmonicity constant is 0.00425. The anharmonic frequency is 540.95 cm^-1 deduced from the PBE1 results. Thermodynamic properties of entropy and heat capacity at 298.2-1500 K were calculated using DFT-UPBE1 results and Morse parameters. The relationship between entropy and temperature was es-tablished.