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Electronic States and Spectroscopic Properties of RuH2 and RuN2
Xia Fei,Lin Yinzhong,Xu Zongxiang,Lin Jingdong,Lu Xin,Liao Daiwei*
Author NameAffiliationE-mail
Xia Fei Department of ChemistryState Key Laboratory for Physical Chemistry of the Solid SurfaceInstitute of Physical ChemistryXiamen UniversityXiamen 361005  
Lin Yinzhong Department of ChemistryState Key Laboratory for Physical Chemistry of the Solid SurfaceInstitute of Physical ChemistryXiamen UniversityXiamen 361005  
Xu Zongxiang Department of ChemistryState Key Laboratory for Physical Chemistry of the Solid SurfaceInstitute of Physical ChemistryXiamen UniversityXiamen 361005  
Lin Jingdong Department of ChemistryState Key Laboratory for Physical Chemistry of the Solid SurfaceInstitute of Physical ChemistryXiamen UniversityXiamen 361005  
Lu Xin Department of ChemistryState Key Laboratory for Physical Chemistry of the Solid SurfaceInstitute of Physical ChemistryXiamen UniversityXiamen 361005  
Liao Daiwei* Department of ChemistryState Key Laboratory for Physical Chemistry of the Solid SurfaceInstitute of Physical ChemistryXiamen UniversityXiamen 361005 dwliao@xmu.edu.cn 
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.
Key words:  Ru,N2,H2,Electronic states,ab initio
FundProject:
RuH2和RuN2电子组态与光谱性质的从头计算
夏飞,林银钟,许宗祥,林敬东,吕鑫,廖代伟*
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3B2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,3B2和5A1态不能稳定存在.
关键词:  Ru  N2  H2  电子态  ab initio
DOI:10.1088/1674-0068/17/2/139-142
分类号: