Quasi-classical Trajectory Study For Two Elementary Reactions

The scalar and vector properties of the reaction system of Li+HF and H+HO hav been calculated using the quasi-classical trajectory method in this paper.The development of the molecular reaction dynamics and stereodynamics and thei present situation are given in the first section. In section two, the related theories of QCT an the vector correlations are introduced.In section three the dynamics reaction of the Li+HF(v,j=0) has been calculated usin the quasi-classical trajectory method based on the latest Li-F-H X2A’APW potential energ surface obtained by Aguado A et al. The results indicate that there are two reaction pathways i.e., an abstraction pathway and an insertion pathway for this reaction. At low collision energ; the insertion mechanism is dominant whereas at high energy(EC>200meV) the abstractioi mechanism is dominant. However, as the collision energy increased further (EC>651meV) it tends to be insertion mechanism again. And the rotational angular momentum vector of th products j’ is not only aligned along the y-axis, but also oriented along the negative directioi of y-axis for all collision energies. The reactant vibrational excitation can lead to a fast an abstraction pathway, and more reactive than the ground state in this work.In section four the dynamics reaction of the H(D)+OH(D)(v=0, j=0) has bee calculated using the quasi-classical trajectory method based on the lowest3A’electronicall states obtained by Kuppermann A et al. The results indicate that the product HH is rotated i: the3-atom dissociation plane. The degree of product polarization is not isotropic and become a bit weaker with the increasing collision energy. The calculated cross section, rate constants the product polarization are sensitive to isotope effect (cos2β) whereas the angle produc distritutions is not observably due to isotope effect.