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
徐国亮,谢会香,袁伟,张现周,刘玉芳
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)
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.
中图分类号: (Calculations and mathematical techniques in atomic and molecular physics)