Theoretical Investigate Stereodynamics Information For Two Typical Reactions

Molecular reaction dynamics is based on the atomic and molecular stage to study an elementary reaction micro-dynamics mechanism. Recently years, especially in the twenty-first century, the rapid development of science in theory and experiment of this field have made a very impressive achievement in molecular reaction dynamics. The molecular reaction dynamics have been developing into a deeper level:state to state stage. The fundamental purpose of the study is to understand characteristics of the reaction and control reactions more accurately and efficiently.In order to study the dynamics of an elementary reaction fully, it is important to study not only about its scalar properties, but also its vector properties. The main purpose of this paper is to study the vector properties, while investigate the properties of scalar. As velocity and angular momentum vectors, the values of them directly correlate with translational and rotational energies closely, but also define the direction of a reaction.The introduction part of this paper mainly introduces the development of molecular reaction dynamics and stereodynamics. The second chapter introduces the theory of quasi-classical trajectory calculation method and vector-correlation. And the third chapter introduces how using quasi-classical trajectory method to calculate the two typical reaction system:O+H2 and He+H2+, also the stereodynamics information is discussed in detail in this part. The fourth chapter is a summary of our findings. And the last part is the resuts and prospects about the investigation.The calculation displayed that for different reactions, the vibrational and rotational state of reactant have reasonably effecting. For the reaction of O+H2, the vibrational quantum number has a greater impact on the product than rotational quantum number. And different collision energies can obtain different results, when in high collision energy the integral reaction cross section values are larger than small collision energy values. The calculation results show that the vibrational states of reactants are very sensitive to reaction products. At the same time, isotope effect have relatively impact on the product, because of isotope D change the quality factor of the product and that made the product more inclined to the side of weight atom.The system of He+H2+has been studied in the revised potential energy surface which had been revised by Aquilanti et al. The results of integral cross section and stereodynamcis information in different vibrational state show that the potential energy surface is accuracy. The polarized dependent differential cross section calculations show that the reaction products maily display forward scattering, while the products orientation and alignment are sensitively with the reactant vibrational state and collision energy. Isotope effect also plays a very important role in this reaction.