Xia Fei, Lin Yinzhong, Xu Zongxiang, Lin Jingdong, Lu Xin, Liao Daiwei. Electronic States and Spectroscopic Properties of RuH2 and RuN2[J]. Chinese Journal of Chemical Physics , 2004, 17(2): 139-142. doi: 10.1088/1674-0068/17/2/139-142
Citation: Xia Fei, Lin Yinzhong, Xu Zongxiang, Lin Jingdong, Lu Xin, Liao Daiwei. Electronic States and Spectroscopic Properties of RuH2 and RuN2[J]. Chinese Journal of Chemical Physics , 2004, 17(2): 139-142. doi: 10.1088/1674-0068/17/2/139-142

Electronic States and Spectroscopic Properties of RuH2 and RuN2

doi: 10.1088/1674-0068/17/2/139-142
Funds:  Project supported by the the NSF of China(20273053,29933040 and 20023001)and the 973 project of the DST of China (001CB108906).
  • Received Date: 2003-02-25
  • 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.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(882) PDF downloads(1443) Cited by()

Proportional views
Related

Electronic States and Spectroscopic Properties of RuH2 and RuN2

doi: 10.1088/1674-0068/17/2/139-142
Funds:  Project supported by the the NSF of China(20273053,29933040 and 20023001)and the 973 project of the DST of China (001CB108906).

Abstract: 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.

Xia Fei, Lin Yinzhong, Xu Zongxiang, Lin Jingdong, Lu Xin, Liao Daiwei. Electronic States and Spectroscopic Properties of RuH2 and RuN2[J]. Chinese Journal of Chemical Physics , 2004, 17(2): 139-142. doi: 10.1088/1674-0068/17/2/139-142
Citation: Xia Fei, Lin Yinzhong, Xu Zongxiang, Lin Jingdong, Lu Xin, Liao Daiwei. Electronic States and Spectroscopic Properties of RuH2 and RuN2[J]. Chinese Journal of Chemical Physics , 2004, 17(2): 139-142. doi: 10.1088/1674-0068/17/2/139-142

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return