U原子和CO反应机理的第一性原理的理论研究

The First Principle Study on Reaction of U Atom with CO

在有关实验结果的基础上提出了U原子和CO分子的各种可能反应通道,然后采用第一性原理对反应通道上的各物种的几何构型、谐振频率以及总能量进行了计算和研究,计算结果表明,初级和次级反应的稳定产物分别为CUO和(η2-C2)UO2.提出了最可能反应通道为U原子以C端或侧位进攻CO分子引起反应,并用分子轨道理论解释了该反应机理.

Various possible reaction channels of U atom with CO molecule have been presented based on relevant experimental results. The geometry structure, harmonic frequency and total energy of all species have been calculated and studied by the first principle, and the calculated results show that CUO and （η^2-C2）UO2 are the stable products in the primary and secondary reaction. Attacking CO from C atom or side position by U atom has been presented as the most possible reaction channel, and reaction mechanism has also been explained by molecular orbital theory.