The Reaction Dynamics Calculation Of LiH2+

Molecular reaction dynamics is an important part of chemical reaction dynamics,and based on the microscopic level of atoms or molecules the molecular reaction dynamics can explore the internal dynamics and mechanism of the variation of chemical reactions.In recent years,with rapid development of experimental techniques and theoretical calculation method,researches also made fruitful results in the aspects of molecular reaction dynamics,and the research of chemical reaction process has gone deep into state to state level.The quasi-classical trajectory method is one of the most important methods by which we study the molecular reaction dynamics.In this paper using the quasi-classical trajectory method,on the ground state potential energy surface established by the previous researcher,we launched a comprehensive study about the molecular-ion reaction H+LiH+.The first chapter of the article mainly involves the brief introduction of molecular reaction dynamics,its research progress and significance,methods,besides briefly introduces the main content of this paper.The second chapter mainly introduces some basic theory of the potential energy surface,including the outline of the potential energy surface,the construction and the introduction of the two typical potential energy surface.The third chapter is concerned with the basic theories about the quasi-classical trajectory method.The main work of this paper is the fourth chapter,in the fourth chapter based on the existent potential energy surface we use the quasi-classical trajectory method to calculate the dynamics of the reaction H+LiH+,including the calculation of the reaction probability,the integral reaction cross section,the branching ratio,product rotational alignment and the scattering angular distribution of H2 products,and the obtained results are as follows:(1)the reaction probability of H2 product channel describes with the increasing collision energy;(2)the cross section of the reaction H+LiH+?H2+Li+ decreases sharply with an increase of collision energy at the low energy range;while it becomes relatively flat at higher collision energies(more than 30 kcal/mol);(3)H+LiH+ tends to generate H2 products in the low energy range;when the system is in high collision energy range(more than 30 kcal/mol),H+LiH+ is not easy to generate the product of H2;(4)the overall of the product rotational alignment of the reaction H+LiH+?H2+Li+ change little with the collision energy,and the average value of the product rotational alignment at low collision energy is lower than that of the product rotational alignment in the high collision energy,and that is to say there is a certain alignment effect for the H2 products at lower collision energies,whereas inconspicuous for the higher collision energies(more than30 kcal/mol);(5)when the collision energy is low,the angular distribution of H2 products in the reaction is consistent with the forward scattering characteristics,and when the collision energy is high(more than 30 kcal/mol),the scattering angle of H2 products is less in the middle area of about 90°,but more distributed in both ends region,showing the characteristic of the distribution of the symmetry.These results indicate that there are two reaction modes in the reaction,the direct ion reaction model is the the dominant one in the low collision energy,and the indirect insertion reaction model is preferred when the energy is higher than 30 kcal/mol.