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Potential Function and Thermodynamic Property of UO (cited: 2)
Xiu-lin Zeng*,Si-yu Xu,Xue-hai Ju*
Author NameAffiliationE-mail
Xiu-lin Zeng* Department of Chemistry and Chemical Engineering, Huainan Normal University, Huainan 232001, ChinaDepartment of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China zengxiulin1992@163.com 
Si-yu Xu Laboratory of Science and Technology on Combustion and Explosion, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China  
Xue-hai Ju* Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China xhju@njust.edu.cn 
Abstract:
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* for oxygen. 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.
Key words:  Potential function, Uranium oxide, Density functional theory, Thermodynamic property
FundProject:
UO势函数及其热力学性 (cited: 2)
曾秀琳*,徐司雨,居学海*
摘要:
用从头算组态相互作用(CI)和密度泛函PBE1及B3LPY方法对UO势能曲线进行扫描, 其中U原子选用ECP80MWB AVQZ+2f基组,氧原子选用6-311+G*基组. 在CI, PBE1和B3LYP水平下, 经零点振动能校正后的UO离解能分别为2.38、3.76和3.31 eV. 所计算的能量分别以Morse、Lennard-Jones和Rydberg函数进行拟合. 结果表明,仅Morse函数能较好地描述UO体系的势能曲线. 由PBE1结果得到其非谐振动常数为0.00425,非谐振频率540.95 cm-1. 还分别依据DFT-UPBE1结果及Morse参数计算了298.2~1500 K 时的熵和热容. 建立了熵与温度之间的关系式.
关键词:  势函数,氧化铀,密度泛函,热力学性质
DOI:10.1063/1674-0068/26/01/51-53
分类号: