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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、容易进行的反应
Using density functional theory (B3LYP) method, we adopt 14 valence electrons quasi-relativistic effective atomic real potential and (6s5p2d4f) [3s3p2d2f] contracting valences for uranium atoms. 98 program, the geometrical configuration, energies, resonant frequencies, mechanical properties and electrical properties of the stable structure of CuO (angular Cs and linear C ∞ v configurations) molecules are optimized by the geometrical calculation of the possible molecular structures of the interaction between carbon monoxide and uranium surface And the possible dissociation limit was analyzed by the principle of microscopic reversibility.The results show that the potential energy isotherm map can reproduce the structural characteristics and dissociation energies of CUO molecule clearly.The reaction between uranium atom and carbon monoxide is a low barrier, Easy reaction