Quasiclassical Trajectory Calculation Of The Chemical Reaction Ba+CH₃Br, Ba+CHCl₃

At present, the reaction between alkaline earth metal atoms and halide obtained comprehensive attention in the international area. In recent decades, with the rapid development of experimental detection technology and computer technology, more and more people focus on the study of molecular reaction dynamics and the discussion of the reaction mechanism.Quasi-classical trajectory method based on the molecular collision theory, by solving the classical Hamiltonian equations of motion to simulate the movement process of the reactants which are on the potential energy surface, so as to arrive at the purpose of repeat the results of reaction which are achieved in the experiment and analysis the reaction mechanism in theory. Due to the fact that the quasi-classical trajectory method is relatively simple, and direct, and the results are relatively accurate, this method has become an essential tool in the study of molecular reaction dynamics. Based on the molecular collision theory, the quasi-classical trajectory method deal with the nuclei's motion on the potential energy surface through solving the Hamiltonian motion equations, and simulate the process of the reaction system making use of the trajectory, so that the method provides clear and intuitional images for the study of dynamics with specific meaning of physics.In this thesis, the London-Eyring-Polanyi-Sato potential energy surface is constructed with the experimental results and the dynamic information, based on the three-center electronic energy formula (London equation). And after that the quasi-classical trajectory method is used to study two chemical reaction systems, Ba+CH3Br and Ba+CHCl3 systems. The results of the vibrational distribution, the reaction cross section and the product rotational alignment of the two systems are obtained through the calculation of the trajectories. And compare the theoretical calculation results with the experimental results in order to give a reasonable explanation and theoretical prediction about the experimental results.Comparing our theoretical results with experimental results from the references, we found that the results from quasi-classical trajectory method are in good agreement with the experimental ones, and what's more, the theoretical results can offer rational analysis, explanation and prediction for the experimental results. Therefore it can lay foundation for further predictions of the experimental results.