Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Study on structure characteristics of MgO molecule under external electric field

Zhu Zheng-He Wang Fan-Hou Min Jun Huang Duo-Hui

Study on structure characteristics of MgO molecule under external electric field

Zhu Zheng-He, Wang Fan-Hou, Min Jun, Huang Duo-Hui
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

Metrics
  • Abstract views:  3727
  • PDF Downloads:  1157
  • Cited By: 0
Publishing process
  • Received Date:  05 March 2008
  • Accepted Date:  22 October 2008
  • Published Online:  20 May 2009

Study on structure characteristics of MgO molecule under external electric field

  • 1. (1)四川大学原子与分子物理研究所,成都 610065; (2)宜宾学院计算物理重点实验室,宜宾 644007; (3)宜宾学院计算物理重点实验室,宜宾 644007;宜宾学院物理与电子工程系,宜宾 644007

Abstract: The influence of external electric field ranging from -003 to 003 a.u. on the equilibrium geometry, HOMO energy level, LUMO energy level, energy gap, harmonic frequency and infrared intensity of MgO ground state molecule is investigated by employing the density functional methods (B3LYP) with basis sets 6-311+G(2DF). The results show that the LUMO energy level, energy gap and harmonic frequency decrease, but the total energy increases with increasing external field. The bond length is proved firstly decreasing, then increasing, however, the HOMO energy level is proved firstly increasing, then decreasing with increasing external field. The maximum of HOMO energy level and minimum of bond length are -021765 a.u. at F=001 a.u. and 017397 nm at F=002 a.u, respectively. The external electric field has effect on excitation energies, oscillator strengths and the position and intensity of infrared spectrum.

Catalog

    /

    返回文章
    返回