Theoretical calculation of total electron-impact ionization cross section of C6F12O

Abstract

C6F12O can be used in gas-insulated equipment due to its excellent insulation properties. The purpose of this paper is to calculate the total electron-impact ionization cross section to evaluate the dielectric strength of the molecule using the Deutsch–Märk formula. First, according to the calculation method of quantum chemistry, the structure of the molecule is optimized. Three different methods, such as Mulliken population analysis, C-squared population analysis, and natural atomic orbital (NAO), are used to calculate the molecular orbital components, and then the molecular collision cross section is obtained. The influence of different weighting factors on the calculation results is analyzed. The validity of the proposed method is verified by the calculation results of H2O, C3H6O, and C5F10O. The results show that the calculation value with the NAO method is closer to the experimental results, which provides a reference for the calculation and analysis of the collision cross section of C6F12O. The calculation results in this paper can provide basic data for further calculation of the dielectric strength of C6F12O.