中国物理B ›› 2012, Vol. 21 ›› Issue (5): 53101-053101.doi: 10.1088/1674-1056/21/5/053101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Properties of a Si2N molecule under an external electric field

徐国亮,谢会香,袁伟,张现周,刘玉芳   

  1. College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China
  • 收稿日期:2011-07-09 修回日期:2012-04-27 出版日期:2012-04-01 发布日期:2012-04-01
  • 基金资助:
    Project supported by the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2009GGJS-044), the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No. 2010A140008), and the Cultivating Fund of Henan Normal University, China (Grant No. 2010PL02).

Properties of a Si2N molecule under an external electric field

Xu Guo-Liang(徐国亮), Xie Hui-Xiang(谢会香)†, Yuan Wei(袁伟), Zhang Xian-Zhou(张现周), and Liu Yu-Fang(刘玉芳)   

  1. College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China
  • Received:2011-07-09 Revised:2012-04-27 Online:2012-04-01 Published:2012-04-01
  • Supported by:
    Project supported by the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2009GGJS-044), the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No. 2010A140008), and the Cultivating Fund of Henan Normal University, China (Grant No. 2010PL02).

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摘要： In the present work, we adopt the ccsd/6-31g(d) method to optimize the ground state structure and calculate the vibrational frequency of the Si2N molecule. The calculated frequencies accord satisfactorily with the experimental values, which helps confirm the ground state structure of the molecule. In order to find how the external electric field affects the Si2N molecule, we use the density functional method B3P86/6-31g(d) to optimize the ground state structure and the time-dependent density functional theory TDDFT/6-31g(d) to study the absorption spectra, the excitation energies, the oscillator strengths, and the dipole moments of the Si2N molecule under different external electric fields. It is found that the absorption spectra, the excitation energies, the oscillator strengths, and the dipole moments of the Si2N molecule are affected by the external electric field. One of the valuable results is that the absorption spectra of the yellow and the blue-violet light of the Si2N molecule each have a red shift under the electric field. The luminescence mechanism in the visible light region of the Si2N molecule is also investigated and compared with the experimental data.

关键词: external electric field, excited properties

Abstract: In the present work, we adopt the ccsd/6-31g(d) method to optimize the ground state structure and calculate the vibrational frequency of the Si2N molecule. The calculated frequencies accord satisfactorily with the experimental values, which helps confirm the ground state structure of the molecule. In order to find how the external electric field affects the Si2N molecule, we use the density functional method B3P86/6-31g(d) to optimize the ground state structure and the time-dependent density functional theory TDDFT/6-31g(d) to study the absorption spectra, the excitation energies, the oscillator strengths, and the dipole moments of the Si2N molecule under different external electric fields. It is found that the absorption spectra, the excitation energies, the oscillator strengths, and the dipole moments of the Si2N molecule are affected by the external electric field. One of the valuable results is that the absorption spectra of the yellow and the blue-violet light of the Si2N molecule each have a red shift under the electric field. The luminescence mechanism in the visible light region of the Si2N molecule is also investigated and compared with the experimental data.

Key words: external electric field, excited properties

中图分类号:  (Calculations and mathematical techniques in atomic and molecular physics)

  • 31.15.-p
31.15.ag (Excitation energies and lifetimes; oscillator strengths) 31.50.Df (Potential energy surfaces for excited electronic states)