中国物理B ›› 2010, Vol. 19 ›› Issue (11): 113101-113201.doi: 10.1088/1674-1056/19/11/113101

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Si2O2 molecule: structure of ground state and the excited properties under different external electric fields

徐国亮, 刘雪峰, 谢会香, 张现周, 刘玉芳   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • 收稿日期:2010-02-02 修回日期:2010-04-03 出版日期:2010-11-15 发布日期:2010-11-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10774039), the Natural Science Foundation of Henan Province, China (Grant No. 092300410249), the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No. 2010A140008), and the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2009GGJS-044).

Si2O2 molecule: structure of ground state and the excited properties under different external electric fields

Xu Guo-Liang(徐国亮), Liu Xue-Feng (刘雪峰)†, Xie Hui-Xiang(谢会香), Zhang Xian-Zhou(张现周), and Liu Yu-Fang(刘玉芳)   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • Received:2010-02-02 Revised:2010-04-03 Online:2010-11-15 Published:2010-11-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10774039), the Natural Science Foundation of Henan Province, China (Grant No. 092300410249), the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No. 2010A140008), and the Foundation for University Young Core Instructors of Henan Province, China (Grant No. 2009GGJS-044).

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摘要： Geometry and vibrational frequencies of the ground state of Si2O2 molecule are studied using density function theory (DFT) at the level of cc-pvtz and 6-311++G**. It is found that the optimizing value by B3lyp/cc-pvtz is closer to the experimental data. The excited properties under different external electric fields are also investigated by the time-dependent-DFT method. Transitions from the ground state of Si2O2 molecule to the first singlet state under different external electric fields can take place more easily. The corresponding absorption spectral line is about 360 nm in wavelength and the excitation energy is about 3.4 eV.

Abstract: Geometry and vibrational frequencies of the ground state of Si2O2 molecule are studied using density function theory (DFT) at the level of cc-pvtz and 6-311++G**. It is found that the optimizing value by B3lyp/cc-pvtz is closer to the experimental data. The excited properties under different external electric fields are also investigated by the time-dependent-DFT method. Transitions from the ground state of Si2O2 molecule to the first singlet state under different external electric fields can take place more easily. The corresponding absorption spectral line is about 360 nm in wavelength and the excitation energy is about 3.4 eV.

Key words: Si2O2 molecule, excited properties, external electric field, time-dependent density function theory

中图分类号: 

  • 31.15.E-
33.15.Mt (Rotation, vibration, and vibration-rotation constants) 33.20.Tp (Vibrational analysis)