Calculation of Electron Collision Cross Sections in Fluorinated Nitrile (C4F7N) and its Dissociation Fragments

Date
2023-08
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Abstract

C4F7N has received considerable attention in recent years as an insulating gas due to its higher dielectric strength and low global warming potential relative to SF6. To evaluate the behavior of this novel gas during high-voltage gaseous discharges, plasma models require electron-neutral collision cross sections to calculate parameters such as transport coefficients. At the time of drafting this thesis, however, a complete, accurate set of electron-neutral cross sections for C4F7N had not been published. While there are various techniques used to calculate these cross sections, this report concerns the use of the R-matrix method solver Quantemol-EC. This software uses the sophisticated UKRmol+ codes to solve the electron-molecule scattering problem at low to moderate energies (0.01 - 20 eV) and produce elastic, vibrational, electronic excitation, and dissociative attachment cross sections. This report describes the calculation of a set of cross sections for C4F7N and its dissociation fragments using an R-matrix method. The results are subsequently utilized within a multi-term Boltzmann equation solver to generate reaction rates and transport coefficients which are compared to experimental data. The use of the R-matrix method, including scattering model parameters and its limitations, is discussed.

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Keywords
R-matrix method, Fluorinated Nitrile C4F7N, cross sections
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