物理化学学报 >> 2003, Vol. 19 >> Issue (12): 1119-1122.doi: 10.3866/PKU.WHXB20031205

研究论文 上一篇    下一篇

C2v对称性簇Ru2N2的理论计算

夏飞;林银钟;许宗祥;林敬东;吕鑫;廖代伟   

  1. 厦门大学物理化学研究所,化学系,固体表面物理化学国家重点实验室,厦门 361005
  • 收稿日期:2003-05-14 修回日期:2003-07-28 发布日期:2003-12-15
  • 通讯作者: 廖代伟 E-mail:dwdiao@xmu.edu.cn

The Theoretical Computation on Ru2N2 Cluster with C2v Symmetry

Xia Fei;Lin Yin-Zhong;Xu Zong-Xiang;Lin Jing-Dong;Lü Xin;Liao Dai-Wei   

  1. Department of Chemistry, State Key Laboratory for Physical Chemistry of the Solid Surface, Institute of Physical Chemistry, Xiamen University , Xiamen 361005
  • Received:2003-05-14 Revised:2003-07-28 Published:2003-12-15
  • Contact: Liao Dai-Wei E-mail:dwdiao@xmu.edu.cn

摘要: 采用密度泛函(B3LYP)方法计算了Ru2的部分低能电子组态,得到Ru2基态的电子谱项为7Δu,平衡核间距re=0.228 nm,振动频率ωe=338 cm-1,离解能De=1.92 eV. 同时计算了具有C2v对称性的Ru2N2簇中氮的活化情况,得到了各个优化几何构型下的键参数和体系能量.计算结果表明,氮氮键的活化程度由Ru2对氮起反馈作用的轨道数目决定.一般来说,氮氮键活化越强,体系能量越高,在相同的活化程度下,自旋多重度高的体系较稳定.

关键词: Ru2, Ru2N2, 电子态, 密度泛函方法

Abstract: Calculations were performed on some low-lying electronic states for Ru2 by using density functional method(B3LYP). The results showed that the ground state of Ru2 is 7Δu with re=228 pm, ωe=338 cm-1 and De=1.92 eV, which are in good agreement with the previous results obtained at high level of theory. We also studied the activation of the nitrogen of Ru2N2 clusters having C2v symmetry, and obtained the calculated properties and energies of different optimized geometries. The results indicated that the activation extent of nitrogen depends on the number of feedback orbitals. In general, the more activated the nitrogen molecule, the higher the system energy. At the same activation situations, the higher the multiplicity, the lower the system energy.

Key words: Ru2, Ru2N2, Electronic state, DFT method