Potential Function and Thermodynamic Property of UO  

Uo势函数及其热力学性质

作　　者：曾秀琳[1,2] 徐司雨[3] 居学海[2] 

机构地区：[1]淮南师范学院化学与化工系,淮南232001 [2]南京理工大学化工学院,南京210094 [3]西安近代化学研究所燃烧与爆炸技术重点实验室,西安710065

出　　处：《Chinese Journal of Chemical Physics》2013年第1期51-53,I0003,共4页化学物理学报（英文）

摘　　要：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 （ECPSOMWB_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 BaLYP 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 anharmonieity constant is 0.00425. The anharmonic frequency is 540.95 em-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 established.

关 键 词：Potential function Uranium oxide Density functional theory Thermodynamicproperty 

分 类 号：O[理学]