Theoretical calculation of total electron-impact ionization cross section of C6F12O
Source abstract
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.
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Research context
OpenAlex topics: High voltage insulation and dielectric phenomena · Plasma Diagnostics and Applications · Atomic and Molecular Physics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Wuhan Electric Power Technical College 1 , Wuhan 430079, China
Key Laboratory for High-Efficiency Utilization of Solar Energy and Operation Control of Energy Storage System, Hubei University of Technology 2 , Wuhan 430068, China
Electric Power Research Institute of State Grid Anhui Electric Power Co., Ltd. 3 , Hefei 230000, China
Funding
National Natural Science Foundation of China
References (33)
Show source-provided references
1. SF6-alternative gases for application in gas-insulated switchgear10.1088/1361-6463/aab314 ↗
2. A first-principles study of the SF6 decomposed products adsorbed over defective WS2 monolayer as promising gas sensing device
3. Evaluation of SF6-alternative gas C5-PFK based on arc extinguishing performance and electric strength10.1088/1361-6463/aa800b ↗
4. Insight into the decomposition mechanism of C6F12O-CO2 gas mixture10.1016/j.cej.2018.10.167 ↗
5. Experimental research on insulation properties of C6F12O/N2 and C6F12O/CO2 gas mixtures10.1049/iet-gtd.2018.5474 ↗
6. Green gas to replace SF6 in electrical grids10.1109/mpe.2016.2542645 ↗
7. Application of C6F12O/CO2 mixture in 10 kV medium-voltage switchgear10.1049/iet-smt.2018.5482 ↗
8. Partial discharge characteristics of C6F12O/CO2 mixed gas at power frequency AC voltage10.1063/1.5123903 ↗
9. Thermal compatibility properties of C6F12O-air gas mixture with metal materials10.1063/1.5131724 ↗
10. Insulation strength and decomposition characteristics of a C6F12O and N2 gas mixture10.3390/en10081170 ↗
11. Prediction on dielectric strength and boiling point of gaseous molecules for replacement of SF610.1002/jcc.24741 ↗
12. Theoretical determination of absolute electron-impact ionization cross sections of molecules10.1016/s1387-3806(99)00257-2 ↗
13. Calculations of total electron-impact ionization cross sections for fluoroketone C5F10O and fluoronitrile C4F7N using modified Deutsch–Märk formula10.1088/1361-6463/aa881d ↗
14. Binary-encounter-dipole model for electron-impact ionization10.1103/physreva.50.3954 ↗
15. Extension of the binary-encounter-dipole model to relativistic incident electrons10.1103/physreva.62.052710 ↗
16. New model for electron-impact ionization cross sections of molecules10.1063/1.471116 ↗
17. Calculation of electron-impact ionization cross sections of perfluoroketone (PFK) molecules CxF2xO (x = 1-5) based on binary-encounter-Bethe (BEB) and Deutsch-Märk (DM) methods10.1088/1361-6595/aad4d2 ↗
18. Electron-impact ionization cross sections of new SF6 replacements: A method of combining binary-encounter-Bethe (BEB) and Deutsch-Mark (DM) formalism10.1063/1.5119087 ↗
19. Quantum mechanical basis for Mulliken population analysis10.1023/b:jomc.0000044221.23647.20 ↗
20. A semiclassical approach to the calculation of electron impact ionization cross-sections of atoms: From hydrogen to uranium10.1016/0168-1176(94)90024-8 ↗
21. Application of the modified additivity rule to the calculation of electron-impact ionization cross sections of complex molecules10.1021/jp9827577 ↗
22. Calculated electron impact cross sections for the K-shell ionization of Fe, Co, Mn, Ti, Zn, Nb, and Mo atoms using the DM formalism10.1016/s1387-3806(01)00515-2 ↗
23. At. Data Nucl. Data Tables · 1973 · 12 · 31110.1016/0092-640x(73)90020-x ↗
24. The theory of molecular orbitals10.1051/jcp/1949460497 ↗
25. Electronic population analysis on LCAO–MO molecular wave functions. I10.1063/1.1740588 ↗
26. Electronic population analysis on LCAO–MO molecular wave functions. II. Overlap populations, bond orders, and covalent bond energies10.1063/1.1740589 ↗
27. Electron population analysis. Gross atomic charges in molecules10.1016/0009-2614(71)80561-4 ↗
28. Natural population analysis10.1063/1.449486 ↗
29. Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O, and NH310.1063/1.449928 ↗
30. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint10.1021/cr00088a005 ↗
31. Multiwfn: A multifunctional wavefunction analyzer10.1002/jcc.22885 ↗
32. Cross-sections for 0.025 eV-1 keV electrons and 10 eV-1 keV photons
33. Absolute electron impact ionization cross-sections and polarisability volumes for C2 to C4 aldehydes, C4 and C6 symmetric ethers and C3 to C6 ketones10.1016/j.ijms.2008.03.003 ↗