Quasi-classical Trajectory Study Of The Reaction Sr+CH₃Br, Sr+CH₃I

In molecular dynamics fields, the dynamical stereochemistry has recently developed one independent branch. With the development of the theory and experiment, great achievement have been made in the chemical dynamics that has got into a new stage-the state-to-state chemical dynamics. Focusing dynamical stereochemistry , we have studied Sr+CH₃X→SrX+CH₃(X=Br , I) reactions system by using quasi-classical trajectory calculation based on extended- LPSP potential energy surface at the first.The outline of the molecular reaction dynamics and stereochemistry of the reaction systems, and research contents and research program are given in chapter one. The related theories of QCT are introduced in chapter two. In the chapter three, the knowledge of Potential energy surface(PES) have been introduced. The Sr+CH₃X→SrX+CH₃(X=Br, I) reaction system has been studied by using quasi-classical trajectory method on extended-LPSP potential energy surface; and the reaction cross section verse collision energy, and products' vibration quantum and the maximum vibration quantum verse collision energy, and products' angular distribution and rotational alignment parameter verse collision energy are calculated and analyzed in chapter three, four and five, respectively. Results as follows: (1) reaction cross-section decreasing with collision increasing for the reaction Sr+CH₃Br→SrBr+CH₃ system; however, there is a minimum cross-section over the collision energy range from 200 to 300meV. (2)For the reaction Sr+CH₃Br→SrBr+CH₃ system, the products' vibration quantum and the maximum vibration quantum, and the average translation energy, the average vibration energy and the average rotation energy increase as the collision energy increase; but the ration of the average translation energy in total available energy decreases. (3) For the reaction Sr+CH₃Br→SrBr+CH₃ system, the products' angular distribution is strongly background; there is a common maximum rotational alignment parameter in the relation between rotational alignment parameter verse collision energy, and the rotational alignment is greatly anisotropic-but then SrBr rotational alignment is relatively weaker.