Electronic States and Spectroscopic Properties of RuH2 and RuN2

Using DFT method at B3LYP / 6-311G** level，the possible electronic states of RuH2 and RuN2 have been calculated，including the chemical adsorption and physical adsorption. For the RuH2 cluster，electronic states 3B2 and 5Σ- correspond to the physical adsorption. The RuN2 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 C2v symmetry，the frequencies of the quintuple states are much lower than the experiment value and the 3B2 and 5A1 states are unstable.