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

Molecular structure and electronic spectrum of styrene under the external electric field

Luo Wen-Lang Zhang Li Zhu Zheng-He Ruan Wen

Molecular structure and electronic spectrum of styrene under the external electric field

Luo Wen-Lang, Zhang Li, Zhu Zheng-He, Ruan Wen
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

Metrics
  • Abstract views:  3650
  • PDF Downloads:  1416
  • Cited By: 0
Publishing process
  • Received Date:  29 February 2008
  • Accepted Date:  23 April 2008
  • Published Online:  20 October 2008

Molecular structure and electronic spectrum of styrene under the external electric field

  • 1. (1)四川大学原子与分子物理研究所,成都 610065; (2)四川大学原子与分子物理研究所,成都 610065;井冈山大学数理学院,吉安 343009

Abstract: The ground states of styrene under different intense electric fields ranging from 0 to 0.05a.u. are optimized using density functional theory DFT/B3P86 at 6-311G basis set level. The excitation energies and oscillator strengths under the applied electric fields are calculated employing the revised hybrid CIS-DFT method. The results show that the electronic state,molecular geometry,total energy,dipole moment,and excitation energy are strongly dependent on the applied electric field. As the electric field changes from 0 to 0.02a.u.,many of the bond lengths of C—H increase,while some of the bond lengths of C—H decrease. However,further increase of the electric field strength results in a increase of them both due to the charge transfer induced by the applied electric field. As to the bond lengths of C—C,some of them increase,some of them decrease and some of them remain unchanged as the electric field changes from 0 to 0.05a.u.. The dipole moment of the ground state increases sharply with the applied field strength. With the electric field increasing,the total energy of the molecule decreases. The excitation energies of the first six excited states of styrene decrease with the increase of the applied electric field,indicating that the molecule is easy to be excited and dissociated under the electric field.

Catalog

    /

    返回文章
    返回