| 引用本文格式: Xia Han-Yi,Yang Shuai,Wang Xue-Yi,Zhang Nao-Nao,Liu Guan-Ping,Xiao Ji-Xiong. Prediction on electrical strength of gaseous medium based on elec-trophilic and nucleophilic reaction descriptors [J]. J. At. Mol. Phys., 2024, 41(2): 021007 (in Chinese) [夏涵怡,杨帅,汪雪逸,张闹闹,刘关平,肖集雄. 基于亲电/亲核反应描述符的气体介质绝缘强度预测 [J]. 原子与分子物理学报, 2024, 41(2): 021007] |
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| 基于亲电/亲核反应描述符的气体介质绝缘强度预测 |
| Prediction on electrical strength of gaseous medium based on elec-trophilic and nucleophilic reaction descriptors |
| 摘要点击 196 全文点击 44 投稿时间：2022-07-16 修订日期：2022-07-31 |
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| DOI编号
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| 中文关键词
绝缘强度 亲电反应 亲核反应 构效关系 |
| 英文关键词
dielectric strength electrophilic reaction nucleophilic reaction structure-activity relationship |
| 基金项目
国家自然科学基金,省市自然科学基金 |
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| 中文摘要
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| 研究分子微观参数与气体介质绝缘强度的关联，可为SF6替代气体筛选提供方向．本文基于密度泛函理论，采用M06-2X泛函与def2系列基组，计算了73种气体分子的亲电/亲核反应描述符，包括轨道能量参数、概念密度泛函理论的参数、不同电子概率密度等值面的静电势参数等；分析了各描述符与气体介质绝缘强度的相关性，以及描述符的独立性，最终提出了绝缘强度预测模型．最低空轨道能量、正负静电势表面积、静电势平均偏差、简缩局部亲电指数最小值与绝缘强度相关性较强，且彼此间相关性较低．预测模型在电子概率密度0.0002 a.u.时精度最优，其可决系数R2为0.809，均方误差MSE为0.096． |
| 英文摘要
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| The relationship between molecular microscopic parameter and dielectric strength of gaseous medium can provide direction for screening the SF6 alternative gas. Based on the density functional theory, the M06-2X functional and def2 basis sets are used to calculate the electrophilic/nucleophilic reaction descriptors of 73 gas molecules, including orbital energy parameters, the parameters of conceptual density functional theory and electrostatic potential parameters on electron density isosurfaces. The correlation between the descriptors and the dielectric strength is analyzed, and the dielectric strength prediction model is proposed. The lowest empty orbital energy, the positive and negative electrostatic potential surface area, the average deviation of the electrostatic potential and the minimum value of the condensed local electrophilic index have a strong correlation with the dielectric strength. The prediction model is optimal with a determination coefficient of 0.809 and a mean square error of 0.096 at 0.0002 a. u. electron density isosurface. |
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