摘要
用量子化学从头算方法在B3LYP/6 311G 的水平上 ,研究了RuH2 和RuN2 可能的电子组态和光谱性质 .结果表明 ,RuH2 的3 B2 和5Σ-态对应于静电作用的物理吸附态 .RuN2 的一重态和三重态的计算结果跟钌单晶面上的实验值相接近 .而RuN2 在C∞v对称性时 ,五重态5Σ-的计算频率比实验值稍低 .在C2v对称性时 ,五重态的计算频率值则更低 ,3 B2
Using DFT method at B3LYP/6-311G ** level, the possible electronic states of RuH 2 and RuN 2 have been calculated, including the chemical adsorption and physical adsorption. For the RuH 2 cluster, electronic states 3B 2 and 5Σ - correspond to the physical adsorption. The RuN 2 calculation results were also compared with the experimental values on ruthenium single crystal surfaces. It is found that the single states and the triplet states are in good agreement with the experimental values. For the C ∞v symmetry, the calculated frequency of the quintuple state 5Σ - is slightly lower than the experimental value. For the C 2v symmetry, the frequencies of the quintuple states are much lower than the experiment value and the 3B 2 and 5A 1 states are unstable.
基金
ProjectsupportedbythetheNSFofChina (2 0 2 730 5 3
2 99330 4 0and 2 0 0 2 30 0 1)andthe 973projectoftheDSTofChina(0 0 1CB10 890 6 )
