Calculation method of a polyatomic molecular electron impact ionization cross section

A technology of impact ionization and molecular electrons, applied in the field of voltage engineering, can solve the problem of large electron impact ionization cross section, and achieve the effect of saving the time of repeated calculation

Pending Publication Date: 2019-05-10
GUANGDONG POWER GRID CO LTD +1
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  • Abstract
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Problems solved by technology

[0005] In view of this, the present invention provides a method for calculating the electron impact ionization cross section of polyatomic molecules, which solves the technical problem that the electron impact ionization cross section calculated in the prior art is often larger than the experimental value

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  • Calculation method of a polyatomic molecular electron impact ionization cross section
  • Calculation method of a polyatomic molecular electron impact ionization cross section
  • Calculation method of a polyatomic molecular electron impact ionization cross section

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Embodiment 1

[0025] Calculate C 4 f 7 The steps for the total electron impact ionization cross section of N molecules are as follows:

[0026] 1. Screening molecular structure calculation methods

[0027] Select CF 3 The CN molecule is used as a test molecule, and its electron impact ionization cross section is calculated, and the molecular structure calculation method is screened out.

[0028] 2. Build C in quantum chemistry software 4 f 7 N molecular model

[0029] 3. Optimize molecular structure

[0030] 4. Calculation of molecular orbital parameters

[0031] (1) Calculate the optimized C 4 f 7 Single electric energy of N molecule

[0032] (2) Analysis C 4 f 7 Natural Bond Orbital NBO of N Molecule

[0033] (3) Calculate C 4 f 7 The vertical ionization energy of N molecules

[0034] The orbital energy of the HOMO orbital (highest energy orbital) affects the ionization cross section at the threshold of the molecule. At present, the experimental measurement of C 4 f 7 T...

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Abstract

The invention belongs to the technical field of voltage engineering, and particularly relates to a calculation method of a polyatomic molecular electron impact ionization cross section. The inventionprovides a calculation method of a polyatomic molecular electron impact ionization cross section, which comprises the following steps of: 1, selecting a CF3CN molecule as a test molecule, calculatingthe electron impact ionization cross section of the CF3CN molecule, and screening out a molecular structure calculation method; 2, building a C4F7N molecular model in quantum chemistry software; 3, optimizing a molecular structure; 4, calculating molecular orbital parameters; 5, determining the number of molecular orbits participating in the collision process; and 6, calculating the total electronimpact ionization cross section of the molecule based on the corrected BEB formula. According to the invention, the technical problem that the calculated electron impact ionization cross section in the prior art is often greater than an experimental value is solved.

Description

technical field [0001] The invention belongs to the technical field of voltage engineering, in particular to a method for calculating the ionization cross-section of polyatomic molecular electrons. Background technique [0002] SF 6 The gas has excellent insulation and arc extinguishing properties, and the power equipment using it as the insulation and arc extinguishing medium occupies an absolute dominant position in the high-voltage system. However, SF 6 Gas is a serious greenhouse gas, its global warming potential (Global Warming Potential, GWP) is CO 2 In 1997, it was listed as one of the 6 kinds of greenhouse gases with global emission restrictions. So explore environmentally friendly SF 6 Alternative gas is an important research direction in the field of high pressure and a hot issue that needs to be solved urgently. In the past two years, perfluoroketones and perfluorocarbon gases and their mixtures have been used as potential SF 6 Alternative gases have receive...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/20
Inventor 樊小鹏周永言李丽唐念邹庄磊
Owner GUANGDONG POWER GRID CO LTD
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