化学学报 ›› 2002, Vol. 60 ›› Issue (9): 1586-1590. 上一篇    下一篇

研究论文

Ti_3P_6~+团簇结构的理论研究

潘革波;封继康;任爱民;韩春英;高振   

  1. 吉林大学理论化学研究所,长春(130023);中国科学院化学研究所.北京 (100080)
  • 出版日期:2002-09-15 发布日期:2002-09-15

Theoretical Studies on the Structures of Ti_3P_6~+ Cluster

Pan Gebo;Feng Jikang;Ren Aimin;Han Chunying;Gao Zhen   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University,Changchun(130023)
  • Online:2002-09-15 Published:2002-09-15

利用密度泛函理论中的B3LYP方法,选择LANL2DZ双Zeta基组,并考虑极化函数 ,对Ti_3P_6~+团簇可能存在的几何构型进行了理论计算研究,得到了Ti_3P_6~+具 有C_s对称性的最稳定构型,所得构型很好地说明了激光光解的实验结果。

关键词: 钛, 磷, 簇状化合物, 构型, 稳定性, 光解, 激光

The possible geometrical structures and relative stability of Ti_3P_6~+ cluster are explored by means of density functional theory (DFT) calculations. The effects of polarization functions and electron correlation are included in these calculations. The results show that the most stable structure of Ti_3P_6~+ belongs to the C_s point group. The properties of Ti_3P_6~+ is in good agreement with the experimental results.

Key words: TITANIUM, PHOSPHORUS, CLUSTER COMPOUND, CONFIGURATION, STABILITY, PHOTOLYSIS, LASER

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