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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (16): 1875-1879. 上一篇    下一篇

研究论文

电场中B2分子特性研究

闫安英*,a 宋晓书b 姜 明a

  

  1. (a西南民族大学电气信息工程学院 成都 610041)
    (b贵州师范大学理学院 贵阳 550001)

  • 投稿日期:2009-04-10 修回日期:2009-06-17 发布日期:2009-08-28
  • 通讯作者: 闫安英

B2 Molecular Properties under Electric Field

Yan, Anying *,a Song, Xiaoshu b Jiang, Ming a

  

  1. (a Electric Information and Engineering College, Southwest University for Nationalities, Chengdu 610041)
    (b School of Physics and Chemistry, Guizhou Normal University, Guiyang 550001)
  • Received:2009-04-10 Revised:2009-06-17 Published:2009-08-28
  • Contact: Yan, Anying

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利用密度泛函理论(DFT)B3LYP/6-3l1＋G(2d)方法研究在不同方向电场(0～＋0.02 a.u.)作用下的B2分子的基态键长、总能量、偶极矩、最高占据轨道(HOMO)能量、最低空轨道(LUMO)能量、能隙及势能曲线的变化规律. 结果表明: 在一定外加电场范围内, 随电场强度的增大, 分子键长变大; 总能量降低; 偶极矩增大; HOMO能级、LUMO能级均降低; 能隙依赖外电场方向, 平行分子轴(Z)方向电场使能隙递减, 垂直分子轴(X)方向电场使能隙递增; 分子势能降低, 平行分子轴线(Z)方向电场对分子势能的影响随着核间距的增大而增大, 原有的“势能平台”遭到破坏.

关键词: B2, 密度泛函理论(DFT), 外电场

The density functional theory (DFF)/B3LYP at 6-3l1＋G(2d) level was used to study the equilibrium geometry, dipole moment, energy levels, HOMO-LUMO gap and potential energy curve of B2 ground state molecule under different direction electric field ranging from 0 to ＋0.02 a.u. The results show that the bond length and dipole moment increased, but the system energy, energy levels and intermolecular potential decreased with increasing the different direction field. The energy gap was associated with the direction of electric field, which was decreasing with the increase of electric field parallel to molecular axis but increased with the increase of external field perpendicular to the molecular axis. The influence on intermolecular potential was incrementing with the increment of internuclear distance under electric field parallel to the molecular axis. The intrinsic “platform for potential energy” was destroyed.

Key words: B2, density functional theory (DFF), electric field