外电场作用下环保型绝缘气体C5F10O分子的结构与激发态  

Structure and Excited State of Environmentally Friendly Insulating Gas C5F10O Under External Electric Field

作　　者：苗玉龙 邹几欢 曾福平[2] MIAO Yulong;ZOU Jihuan;ZENG Fuping(State Grid Chongqing Electric Power Research Institute,Chongqing 401123,China;School of Electrical Engineering and Automation,Wuhan University,Wuhan,Hubei 430072,China)

机构地区：[1]国网重庆市电力公司电力科学研究院,重庆401123 [2]武汉大学电气与自动化学院,湖北武汉430072

出　　处：《广东电力》2019年第12期26-32,共7页Guangdong Electric Power

基　　金：国家自然科学基金项目(51877157;51607127)

摘　　要：在设备安装过程中,划痕、金属微粒等原因会导致设备内局部微观外电场增强,为了探索外电场对环保型绝缘气体C 5F 10 O分子的结构与激发态规律的影响,采用B3LYP密度泛函方法,在三重zeta极化(triple-zeta polarization,TZP)的基组水平上对C 5F 10 O分子在不同外电场强度下的特性进行了分析,计算了基态的分子结构、原子电荷布居、偶极矩、分子总能量,利用含时密度泛函理论(time dependent density functional theory,TD-DFT)方法研究了不同外电场强度下C 5F 10 O分子的前线轨道能量、激发态能、激发态波长、振子强度。结果表明分子的基态和激发态性质与外电场呈依赖关系,外电场增强会致使C 5F 10 O气体分子更加容易电离,为放电的发展提供了极为有利的条件,C 5F 10 O气体分子击穿电压会不断降低。Environmentally friendly insulating gas C 5F 10 O has the potential to replace SF 6 in the middle and low voltage switchgear.During the installation of equipment,metal particles and other causes will lead to enhancement of local microscopic external electric field.In order to explore the structure and excited state law of environmentally friendly insulating gas C 5F 10 O under the action of external electric field,this paper uses the B3LYP density functional to calculate the C 5F 10 O molecule at different external electric field strengths at the basis set of triple-zeta polarization(TZP),and analyzes the molecular structure,atomic charge distribution,dipole moment and total molecular energy of the ground state under different external electric fields.It also studies the front orbital energy,excitation energy of excited state,wavelength and oscillator strength of C 5F 10 O molecules under various electric fields by using the time dependent density functional theory(TD-DFT)method.The study results indicate that the enhanced external electric field makes the C 5F 10 O gas molecules more easily ionized providing extremely favorable conditions for the development of discharge,the breakdown voltage of C 5F 10 O gas molecules will continue to decrease.

关 键 词：C5F10O 外电场 B3LYP 激发态 环保型绝缘气体 

分 类 号：TM85[电气工程—高电压与绝缘技术] TM213[一般工业技术—材料科学与工程]