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引用本文格式: 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., 2020, 37: 33 (in Chinese) [李亚莎,梅益明,章小彬,谢云龙. 基于密度泛函理论的外电场下C3F8微观特性的研究 [J]. 原子与分子物理学报, 2020, 37: 33]
 
基于密度泛函理论的外电场下C3F8微观特性的研究
Study on the Microscopic Characteristics of C3F8 under External Electric Field Based on Density Functional Theory
摘要点击 125  全文点击 20  投稿时间:2019-04-03  修订日期:2019-04-26
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DOI编号   
中文关键词   C3F8分子  外电场  密度泛函  激发态
英文关键词   C3F8  external electric field  density functional  excited state
基金项目   国家自然科学基金
作者单位E-mail
李亚莎 三峡大学电气与新能源学院 liyasha@ctgu.edu.cn 
梅益明 三峡大学电气与新能源学院 634189466@qq.com 
章小彬 三峡大学电气与新能源学院 578561662@qq.com 
谢云龙 三峡大学电气与新能源学院 294678258@qq.com 
中文摘要
    全氟丙烷(C3F8)作为一种拥有较低温室效应的SF6替代气体,被国内外学者广泛研究。为了从分子层面上揭示全氟丙烷在外电场作用下微观特性的变化情况,采用密度泛函理论中的M06-2X方法,在6-31G(d)基组水平上优化得到了C3F8的基态稳定构型。分析了不同外电场(0-0.020a.u.)对C3F8分子的结构、最高占据轨道(HOMO)能级、最低空轨道(LUMO)能级、能隙、键级的影响,并研究了全氟丙烷分子的激发态能、波长、振子强度。结果表明,在所加电场范围内,随着电场强度的增大,C3F8分子最高占据轨道能级逐渐增大,最低空轨道能级逐渐减小,能隙EG逐渐减小, C3F8分子的化学活性增强;C3F8分子中的C-C键的MBO值随电场强度的变化均出现增大的情况,分子的稳定性降低;随外电场强度的增加,C3F8分子激发态的激发能总体上呈现出减小的趋势,激发态的波长总体上则呈现出增大的趋势,表明在外电场的作用下,全氟丙烷分子变得越来越容易激发。
英文摘要
    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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