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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (1): 23-30. 上一篇    下一篇

研究论文

VOx(x=1-5)团簇结构与稳定性的DFT研究

谌晓洪 杜泉 王玲 王红艳 高涛 朱正和   

  1. 西华大学物理实验中心 Physics and Chemistry School, Xihua university Physics and Chemistry School,Xihua University 四川大学原子分子物理研究所 四川大学(西区)原子与分子物理研究所 四川大学(西区)原子与分子物理研究所
  • 投稿日期:2007-04-03 修回日期:2007-07-07 发布日期:2008-01-14
  • 通讯作者: 谌晓洪

Study of the structures and stabilities of the VOx(x=1-5) molecules by density function theory

DU Quan1 WANG Ling1 SHEN Xiao-Hong*,1,2 WANG Hong-Yan2 GAO Tao2 ZHU Zheng-He2   

  1. (1 School of Physics and Chemistry, Xihua University, Chengdu 610039)
    (2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065)
  • Received:2007-04-03 Revised:2007-07-07 Published:2008-01-14
  • Contact: Chen Xiao-Hong

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用密度泛函理论(DFT)的B3LYP方法在相对论有效实势（RECP）(O/6-311++g(d,p), V/lanl2dz)水平上对气态VOx(x=1-5)分子的几何构型, 振动频率, 电子亲和势和能级分布进行了理论研究. 通过对基态结构的几何参数分析发现, 它们的基态结构趋于立体结构. 其基态结构为: VO (4Σ), VO2 (2A1), VO3 (2A), VO4 (2A2), VO5 (4B2) . 对基态结构的垂直电离能, 电子性质和能级分布研究分析表明: 该系列分子最稳定的是VO4, 最不稳定的是VO. 该系列分子基态的平均VO键键长随氧原子数的增加而增长.

关键词: VOx 分子, 密度泛函 (DFT), 相对论有效实势(RECP), 结构和稳定性

The Geometric configuration, electronic structure, vibration frequencies, electronic properties and energy levels of gaseous VOx(x=1-5) were calculated with B3lyp method under relativistic effective core potential (RECP). The calculations show that their geometric configurations of possible ground states tend to be a stereo-structure. Their possible ground states are as followings: VO (4Σ), VO2 (2A1), VO3 (2A), VO4 (2A2), and VO5 (4B2). Compared their energy gaps and electronic properties, the VO4 molecule has the most stable structure and VO is unstable. The average VO bonds increase with the O atom numbers.

Key words: VOx molecule, density functional theory (DFT), RECP, structure and stability