Theoretical Studies on Dielectric Breakdown Strength Increasing Mechanism of SF6 and Its Potential Alternative Gases
Theoretical Studies on Dielectric Breakdown Strength Increasing Mechanism of SF6 and Its Potential Alternative Gases作者机构：Key Laboratory of Engineering Dielectrics and Its Application of Ministry of Education College of Chemical and Environmental Engineering Harbin University of Science and Technology Harbin 150080 P. R. China
出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)
年 卷 期：2015年第31卷第1期
页 面：123-129页
核心收录：
学科分类：080801[工学-电机与电器] 081704[工学-应用化学] 0808[工学-电气工程] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学]
基 金：Supported by the National Basic Research Program of China(No.2012CB723308) the National Natural Science Foundation of China(Nos.51337002 50977019) the Doctoral Foundation of the Ministry of Education of China(No.20112303110005) and the Science Foundation for Distinguished Young Scholar of Heilongjiang Province China(No.JC201206). Acknowledgement We thank Professor ZHANG Tierui of Key Laboratory of Photochemical Conversion and Optoelectronic Materials Technical Institute of Physics and Chemistry of Chinese Academy of Sciences for his fruitful discussions and checking English
主 题：Dielectric breakdown strength Sulfur hexafluoride Transition state Mechanism
摘 要：A theoretical investigation on the dielectric insulation mechanism of sulfur hexafluoride（SF6） and its potential alternative gases at the atomic and molecular levels was made. The electronic structures of the molecules of them were calculated at the B3LYP/6-31 11＋G（d,p） level. The HOMO-LUMO energy gaps, ionization potentials, electron affinities, and dipole moments of the studied molecules at the ground state were obtained. The 11 isomerization reactions, with the harmonic vibration frequencies of the equilibrium geometries and the minimum energy path by the intrinsic reaction coordinate theory, were also obtained at the same level. The results show that the insulation gas, with the larger HOMO-LUMO energy gap, the higher ionization potential and the stronger electron affinity, can increase the dielectric breakdown strength efficiently, which is in good agreement with the available experimental finding. We suggested that the molecule with isomerization reaction occurring can dissipate the energy of hot electrons availably, which is favorable to the dielectric breakdown strength increasing for the SF6 potential alternative gas.
维普期刊数据库