The Reaction Kinetics Of The Reactant Molecules Is In The Theoretical Study Of The Kinetics Of The High Vibrational Excited State O (sub) 2 (v ') + O ₂ (v ")

Molecular reaction dynamics is important branch of chemical kinetics, and it is a discipline whose content is to explore the dynamics and mechanisms of chemical reactions in microscopic range. In recent years, with advances in experimental techniques, development of the theory of reaction dynamics and the raise of the computing level, the focus of molecular reaction dynamics research had transform from the triatomic system before to complex multi-atomic systems, and it can provide useful assistance to many practical problems, such as explain the mechanism of the combustion process and working principle of laser, provide theoretical basis for accurately simulating changes of the chemical composition and their distribution in the atmosphere.Ozone is a very important material in the upper atmosphere, because it can absorb the harmful radiation from the sun and protect human beings and wildlife from harm. However, the exploration of the mechanism about the generation and depletion of the ozone didn’t attract people’s attention until the ozone hole discovered in the Antarctic. Emissions of fluorinated and chlorinated compounds were once thought to be the culprit for this phenomenon, but the recent studies show that radiation and oxygen should be the key factors. The main content of this paper is to explain the mechanism of a possible ozone generation process, the highly vibrational excited state O2(v’)+O2(v") collision reaction process in the atmosphere. In the first chapter, the development and research progress of the molecular reaction dynamics is introduced as well as the mechanism of depletion and generation of ozone, and the purpose, meaning and content of this article were also described. In the second chapter, four kinds of methods for constructing a proper potential energy surface and three kinds of calculation methods for the molecular reaction dynamics were described, through comparative analysis, potential energy surface of the O4constructed by semi-empirical method and quasi-classical trajectory method were preferred for the study of O2-O2double-molecules collision system. In the third chapter, the mathematical model of the oxygen molecule-oxygen molecule collision system were deduced according to the Hamiton equation based on the the accurate O4potential energy surface firstly; then the initial and the terminate judge equations were deduced through the quasi-classical trajectory method; the model and equations were solved by selecting the fourth-order Adams predictor-corrector method and the Monte-Carlo method; and the corresponding subprogram was compiled based on VC++6.0software, the result was obtained through computation of the molecule reaction dynamics. Lastly, the relationship between the kinetic energy and the reaction cross section, probability of the reaction,the maxium collision parameter under different vibrational excited states were discussed, and the conclusion was inferred according to the result of the calculation to provide a theoretical basis for the generation of ozone in the atmosphere.