为有效筛选或设计SF6替代气体，需揭示气体介质耐电强度的微观机理，但分子微观参数对耐电强度的作用机制尚不明确。本项目针对广泛的气体介质，基于量子化学理论，探究气体分子N电子体系的稳态特性与N+1电子体系的暂态特征，分析其对耐电强度的影响。具体为：1）基于耦合簇理论，充分考虑含卤族元素微观体系的电子相关作用，结合分子表面定量分析与实空间函数变换，获取气体分子N电子体系中静电势、电子密度等稳态特征，以及多分子间相互作用的影响；2）采用长程校正后的密度泛函，联合Stabilized Koopmans theorem，计算准确的暂态阴离子轨道能，基于密度态理论，研究振动能量、弛豫时间等N+1电子体系的暂态特征；3）开展工频耐电强度试验，补充必要宏观数据，挖掘气体介质耐电强度与分子微观参数的联系与作用机理，运用深度神经网络技术，处理宏观与微观参数间复杂、隐性、非线性关联，最终建立两者的构效关系。

In order to design the replacement gas for sulfur hexafluoride, it needs to investigate the micro mechanism for electrical strength of insulation gas. Influence of micro-parameter on the electrical strength of insulation gas is the key basis for micro mechanism. Thus this project carries on a quantum chemistry investigation for many kinds of replacement gases. The investigation focus on the static characteristics of the gas molecular with N electronic system and the transient characteristics of the gas molecular with N+1 electronic system. Details are as follows. 1) Coupled cluster theory is applied to take the electron correlation of halogen element into considerration. Based on the quantitative analysis on molecular surface and the transformation of a function in real space, characteristics of electrostatic potential and electron density is obtained. Meanwhile, the influence of multi-molecular interactions is also studied. 2) Long range correction is adopted to optimize the density functional method. According to the Stabilized Koopmans theorem, the orbital energy of temporary anion is calculated with the LRC-DFT. Furthermore the vibrational energy and lifetime are investiged for the transient characteristics of the gas molecular. 3) a power-frequency voltage-withstand test with unified condition for many kinds of replacement gases is carried out to obtain required parameter. The ralationship between the electrical strength and the micro-parameter of insulation gas is analyzed deeply. Deep neural network technology is used to deal with the nonlinear correlation between different parameters. Fanally the evolvement rule of electrical strength affected by micro-parameter is investigated to build the structure-activity relationship between electrical strength and micro-parameter of replacement gas for sulfur hexafluoride.