UO分子结构与势能函数及基态分子热力学性质

Molecular Structure and Potential Energy Function of UO and Thermodynamic Functions for Ground State of UO

在U的相对论有效原子实势近似和O原子6 311G 全电子基函数下,用密度泛函B3LYP方法计算得到UO分子的结构与势能函数、力常数与光谱数据.同时计算得到UO基态X7∑分子在298K时的标准生成热力学函数ΔfH0、ΔS0和ΔfG0,分别为490.432kJ/mol,106.204J/mol·K和458.768kJ/mol.

The potential energy function and force constant and spectronic data of UO have been derived by Gaussian 98 program with DFT(B3LYP) method, based on the approximation of relativistic effective core potential for U atom and all-electron 6-311G* basis set for O atom. In addition, the thermodynamic functions Δ_fH^0、ΔS^0 and Δ_fG^0 of ground state for UO(g) in standard state are also calculated, which are 490.432 kJ/mol,106.204 J/mol·K and 458.768 kJ/mol, respectively.