Calculation method and device for molecular ionization collision cross-section

Abstract

The invention discloses a calculation method and device for a molecular ionization collision cross-section. On the basis of a DM formula, the calculation level of quantum chemistry is determined, andan optimal method for a specific system is proposed. The method comprises the steps that S1, modeling is performed on a molecular structure, and quantum chemistry calculation is utilized to solve a self-consistent field equation to obtain an optimal structure of molecules; S2, wave function analysis is performed on the optimal structure of the molecules through a Hartree-Fock method, a Mulliken population of the molecules is obtained, and energy of each molecular orbit is determined; S3, weight values of the molecular orbits composed of all valence electrons are acquired; and S4, the ionization collision cross-section of the molecules is obtained through calculation by use of a preset first formula and a preset second formula.

Description

technical field [0001] The invention relates to the technical field of plasma physics, in particular to a calculation method and device for molecular ionization collision cross section. Background technique [0002] A plasma is a collection of particles, including electrons, ions, and neutrals. These particles are in random motion all the time, and collisions and interactions will occur between them. Obviously, some unique properties of plasma are closely related to the collision effect between plasma particles. The collision cross section is an important statistic to describe the collision between particles. For any process related to particle collision, the corresponding concept of cross section can be introduced. The collision between the particle and the neutral atom results in the ionization of the neutral atom (molecule), which corresponds to the ionization collision cross section. [0003] Various collision cross sections are important parameters for theoretical ca...

AI Technical Summary

Problems solved by technology

However, because electrons collide with atoms (molecules) is a typical microscopic process with strong quantum effects, complex calculations are bound to be involved

Therefore, various types of collision cross-section data have long relied on experimental data, which has hindered further research.

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