Prediction on electrical strength of gaseous medium based on electrophilic and nucleophilic reaction descriptors
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 elec-trostatic potential parameters on electron density isosurfaces.The correlation between the descriptors and the die-lectric 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 po-tential and the minimum value of the condensed local electrophilic index have a strong correlation with the dielec-tric 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.
万方数据
维普
