铀的双原子分子化合物的势能函数和热力学性质

    POTENTIAL ENERGY FUNCTIONS AND THERMODYNAMIC PROPERTIES OF URANIUM DIATOMIC COMPOUNDS

    • 摘要: 应用原子分子反应静力学基本原理和相对论有效原子实的量子力学abinitio计算方法 ,系统地研究了铀的双原子分子化合物UX (X =O、H、C、N)的平衡结构和离解能 ,确定了其正确的电子状态和合理的离解极限 ,拟合出双原子分子的Murrell Sorbie势能曲线 ,在此基础上导出光谱数据和力常数 ,并采用量子力学方法计算了其热力学函数值

       

      Abstract: Based on the general principle of Atomic and Molecular Reaction Statics (AMRS),the correct electronic states and the reasonable dissociation limits for the ground states of diatomics UO,UC,UN and UH are derived.By using the MP2(the HF calculation followed by a second order Moller Plesset correlation) method of Gaussian94W program and the RECP potential(the relativistic effective core potential) for U and basis 6 311G  or 6 31G  basis set for light atoms(O,C,N,H),the equilibrium geometry,dissociation energy,spectroscopic data and the analytical potential energy functions of UO,UC,UN and UH are derived for the first time,the thermodynamic formation functions at 0.1 kPa and 298 K(Δ H f 0, Δ S f 0,Δ G f 0) are in fairly good agreement with the experimentally obtained data.

       

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