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

doi:10.1088/1674-1056/19/11/113101

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.

Keywords: Si₂O₂ molecule excited properties external electric field time-dependent density function theory

Received: 02 February 2010
Revised: 03 April 2010
Accepted manuscript online:

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

Fund: 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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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) Si₂O₂ molecule: structure of ground state and the excited properties under different external electric fields 2010 Chin. Phys. B 19 113101

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

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