Quasiclassical Trajectory Calculation On The Reaction H+BrFâ†'HBr+F

During the past decades, molecular reaction dynamics has made great progress and has gotten into a new stage of the state-to-state chemical dynamics. Formerly, the theoretical and experimental study of the atomic and molecular collision reaction always focused on some scalar properties. With the rapid development of experimental techniques, however, the interest in vector properties of chemical reactions, such as velocities and angular momentum, has increased significantly in recent decades. Only by understanding the scalar and vector properties together, can we obtain the fullest picture of the scattering dynamics. Quasiclassical Trajectory Calculation (QCT) is one of the effective methods for investigating atomic and molecular collision reaction stereodynamics.QCT calculations are carried out for the exothermic reaction H+BrF→HBr+F on the latest London-Eyring-Polanyi-Sato (LEPS) potential energy surface. The product angular distributions which reflect the vector correlation are calculated; Polarization dependent differential cross sections which are sensitive to many photoinitiated bimolecular reaction experiments are presented in the center of mass frame. The calculated results suggest that the poduct rotational polarization becomes stronger as collision energy increases and products were mainly backward scattering. By comparing the poduct polarization of reactions D+BrF→DBr+F and H+BrF→HBr+F, the isotope effects have also been revealed. Using the same mothod, we study the stereodynamics of the reaction O(1D)+HF→F(1P) +OH, and analyze the influence of the reagent vibration on the stereodynamics of this reaction. The results indicate that the OH product mainly tends to the forward scattering, and polarization dependent differential cross sections (PDDCSs) are also influenced by the vibration levels of HF. The paper can be divides into five chapters. The outline of the molecular reaction dynamics and stereodynamics is presented in the introduction. The QCT principle, the computational method, and the knowledge of potential energy surface is given in the second chapter. The QCT results of the reaction H+BrF→HBr+F are presented in the third section. The paper also calculates the effect of the reagent vibration on stereodynamics of the reaction O(1D)+HF→F(1P) +OH, which can be found in the fourth section. The fifth chapter is the conclusion, which makes a summary about content involved the in this article.