Quasi-classical Trajectory Calculation Of The Chemical Reaction Ba+HBr, Sr+CF₃Br And Ca+CF₃Br

In the past decades, research on the reactions between alkaline earth metal atom and halide in the molecular reaction dynamics field has been paid a lot of attention. As one of the important branches in the chemical kinetics, molecular reaction dynamics has developed greatly due to the rapid developments in experimental and theoretical calculation conditions. Especially, the studies in the reaction mechanism have been paid more and more effort on.Molecular reaction dynamics is a subject that mainly uses advanced physical chemistry research methods to study the dynamic structure, microscopic feature and mechanism of chemical reaction in different states and different systems, in molecular and atomic levels. In the experimental area, the advanced technology of Cross Molecular Beam, Laser-induced Fluorescence (LIF) and infrared Chemiluminescence (CL) greatly promoted the experiment progress of molecular reaction dynamics. Which in the aspect of theory, the quasi-classical trajectory method, semi-classical method and the method of quantum theory are mainly adopted, among which the Quasi-classical Trajectory method is the most used one due to the fact that it is relatively simple and direct, and the results are relatively accurate.The quasi-classical trajectory method has been used to study the systems Ba+HBr, Sr+CF3Br and Ca+CF3Br in this thesis. First the London-Eyring-Polanyi-Sato potential energy surfaces of reactions Ba+HBr, Sr+CF3Br and Ca+CF3Br were constructed and then the trajectories are calculated, the results of molecular reaction dynamics, such as the vibrational distribution, the reaction cross section, the product rotational alignment and the energy state distribution, of the three reaction systems can be obtained. Finally, the theoretical calculation results were compared with the experimental results, the reason for the differences has been found out with an expectation to make a reasonable explanation as well as theoretical prediction about the experimental outcomes.Through studying different systems, we found that QCT method can simulate, analyze and explain the experimental results quite well. Therefore it can lay foundation for further predictions of the experimental results.