Electronic states and spectroscopic properties of RuH ₂ and RuN ₂

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.