Theoretical And Calculational Study Of The Reactions H+OCl

The scalar and vector properties of the reaction system of H+OCl have been calculated using the quasi-classical trajectory method in this paper. In this work, the integration step size in the trajectories was chosen as0.1fs. The collision energy range we choose from0.2eV to1.2eV.10000trajectories are run in each energy for the title reaction. The trajectories are stopped when the recoil distance is larger than10A.The development of the molecular reaction dynamics and the research of HOCl system and their present situation are given in the first section. In chapter two, the related theories of QCT are introduced.In chapter three, the cross sections, reaction probabilities, scattering angular distributions, rotational alignment of H+OCl reaction have been calculated with QCT method on the PSB2potential energy surface. The effect of vibrational excitation and collision energy on title reaction has been found in this section. The result prove that the cross-sections decrease rapidly at low energies region but turn to flattened at high energies region, it also revealed that the title reaction has no threshold; The reaction probabilities decreased with increasing the reagent vibrational excitation and collision energy; Comparing the results calculated with QCT and quantum mechanics method, we can concluded that vibrational excitation can enhance the quantum effect of the reaction; Vibrational excitation reduced the reaction rate constant; The nearly forward-backward symmetric product angular distributions and the weak product rotational alignment effect are ascribed to the formation of a long lived intermediate complex process. The affect of vibrational excitation on the angular distributions and rotational alignment is not obvious; The two factors can inhabit the intermediate complex formation but promote the deformation, and the first factor is more obvious.In the forth section, the cross section and branching ratio of the reaction D (T)+OCl have been calculated with QCT method. Comparing those results with H+OCl, we can conclude that obvious effects have been found in the energy on the reaction cross-sections and branching ratios among these isotopic reactions, but unconspicuous on the rotational alignment. The cross section increase in the order of H<D<T and the effect of isotope on rotational alignment is not obvious. In the collision energy range from0.4eV to0.9eV, the branching ratio of OT/TCl is about6.0, OD/DC1is about3.8and OH/HC1is2.7.