A Quasi-classical Trajectory Dynamics Investigation Of Reaction Systerm H₂S

This article mainly performs the calculations on stereodynamics of the reaction system H2S with thequasi-classical trajectory theory based on the potential energy surface established by Shuang jiang Lv et al.,and the dynamics of reaction system H2S include the scalar and vector properties. In Chapters1we give abrief introduction of molecular reaction dynamics, including the research object, research status andresearch methods, and make a conclusion on the previous study on the dynamic properties of the reactionsystem H2S. The quasi-classical trajectory theory and the basic method of the vector-correlation descriptionare shown in Chapters2.Chapter3shows the calculated results of the dynamics for the reaction H+HSâ†'HH+S. We calculatedthe influence of collision energy on dynamic properties of the reaction H+HS. Before making furtherdiscussion on our calculated results, we compared our QCT reaction probability and ICS for both theabstract reaction and exchange reaction with the QM results. The opaque function and ro-vibrationaldistributions for the product HH at different collision energies are presented. The investigations on thevector correlations are also performed. It is found that the collision energies play a positive role on theforward scatter of the product molecules. There is a negative influence on both the alignment andorientation of the product angular momentum for low collision energy.Chapter4draws the dynamics of reactions H/D+SH/SD at different initial vibrational states. Wecalculated opacity function, the ro-vibrational distributions of the product molecules, the scatteringdirection, the alignment and orientation of the rotational angular momentum of the products. The results indicate that both the vibrational excitation and reduce of the reaction play a positive role on the reactionand have a great influence on the ro-vibrational distributions of the product molecules. In addition, with theincrease of vibrational quantum number and reduce mass of the reaction the backward scattering becomesweaker and the alignment and orientation of the he rotational angular momentum become stronger.In Chapter5we present the calculations on the dynamics of reactions S+HH reaction and its isotopicvariants. We calculated both the scalar and the vector correlations of the four reaction at different collisionenergies. From the calculated results we find that the collision energy makes a positive influence on theintegral cross section (ICS) for all the four reactions and that the reduce mass plays a negative role for theICS. The ro-vibrational distribution depicts that the both the rotational and vibrational excitation of theproduct molecules enhance with the collision energy increasing. The calculated result indicates that thescattering directions and the alignment and orientation of rotational angular momentum of the products areclosely related to the collision energy.