The Study Of Molecular Reaction Dynamics For C⁺+H₂ System

Methylene (CH2) molecule has the properties of two:the nature of the unique spectral properties and chemical properties, so it in astrophysics and played an important role in the process of combustion. Nowadays, in the field of chemistry, the study of the molecules of CH2 is increasing, so the study its optical properties has become the main line.This thesis mainly divided into the following several parts, first of all, we introduced the concept of molecular reaction dynamics, the concept of solid reaction kinetics, and the research significance of this paper; Secondly, we elaborated the research of the basic theory of three-dimensional dynamic properties are applied and calculation principles, they are:the potential energy surface, the calculation principle of classical trajectory method, direction and orientation of two quantities,as well as the calculation principle of solid reaction kinetics; In the third part, We choose 20-70 kcal/mol, collision can, to study the reaction of C+ +H2 →CH+ +H three-dimensional dynamic characteristics, namely the differential cross section of DCS, dihedral Angle P (θr), azimuth P (□r) and P (θr, □r); In the fourth part, we by changing the vibrational quantum number and rotational quantum number, and to study the reaction dynamics properties of C+ +H2 → CH+ +H; In the fifth part, we study in the same CH2+ system, by changing the quality of the reactants, the isotope effect, study the effect of three-dimensional dynamic properties of the reaction.