CUO分子结构与势能函数

The structure and potential energy function of CUO

用密度泛函理论的B3LYP方法 ,对铀原子采用 14个价电子的准相对论有效原子实势及 (6s5p2d4f) [3s3p2d2f]收缩价基集合 ,碳、氧原子采用 6 311G 全电子基集合 ,应用Gaussian 98程序对一氧化碳气体与铀表面相互作用的可能分子结构CUO(角形Cs 和线形C∞v构型 )分子进行几何优化计算 ,得到了稳定结构的几何构形、能量、谐振频率、力学性质和电性质 ,并用微观可逆性原理分析了其可能的离解极限 .结果表明 ,势能函数等值势能面图能清晰地再现CUO分子的结构特征和离解能 ;铀原子与一氧化碳的反应是势垒较低。

Using the B3LYP method with the relativistic effective core potential and contract valence basis sets(6s5p2d4f)/[3s3p2d2f] for uranium atom, and the 6 311G * basis sets for carbon and oxygen atoms, the possible molecular structures of CUO are optimized by Gaussian 98 program. Based on the atomic and molecular reactive static, the electronic state and reasonable dissociation limits are successfully derived. And the harmonic frequencies and force constants are obtained. The potential energy function of CUO has been derived. It is shown that uranium can react with carbon monoxide easily.