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Cite this article as: Li Ya-Sha,Mei Yi-Ming,zhang Xiao-Bin,Xie Yun-Long. Study on the Microscopic Characteristics of C3F8 under External Electric Field Based on Density Functional Theory [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 33 (in Chinese)
Study on the Microscopic Characteristics of C3F8 under External Electric Field Based on Density Functional Theory
Hits 162  Download times 31  Received:April 03, 2019  Revised:April 26, 2019
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Key Words   C3F8  external electric field  density functional  excited state
Author NameAffiliationE-mail
Li Ya-Sha 三峡大学电气与新能源学院 liyasha@ctgu.edu.cn 
Mei Yi-Ming College of Electrical Engineering and New Energy, China Three Gorge University 634189466@qq.com 
zhang Xiao-Bin College of Electrical Engineering and New Energy, China Three Gorge University 578561662@qq.com 
Xie Yun-Long College of Electrical Engineering and New Energy, China Three Gorge University 294678258@qq.com 
Abstract
    Perfluoropropane (C3F8), as a substitute gas of SF6 with low greenhouse effect, has been widely studied by domestic and foreign scholars. In order to reveal the change of the Micro-properties of perfluoropropane under external electric field at molecular level, the ground-state stable configuration of C3F8 was optimized at 6-31G(d) base level by using M06-2X method of density functional theory. The effects of different external electric fields (0-0.020a.u.) on the structure, HOMO level, LUMO level, energy gap and bond level of C3F8 molecule were analyzed. The excited state energy, wavelength and oscillator strength of perfluoropropane molecule were studied. The results show that the maximum occupied orbital energy level increases, the lowest unoccupied orbital energy level decreases, the gap EG decreases and the chemical activity of C3F8 molecule increases with the increase of electric field intensity. The MBO value of C-C bond in C3F8 molecule increases with the change of electric field intensity, and the stability of C3F8 molecule decreases. With the increase of external electric field intensity, the excitation energy of C3F8 molecule's excitation state decreases on the whole, while the excitation wave length increases on the whole, which indicates that perfluoropropane molecule becomes more and more easy to excite under the action of external electric field.

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