Quasi-classical Trajectory Study Of The Reaction O(~1D)+HD

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 O(1D) + HD (v=0, j=0, 1, 2, 3)→OD (H) + H (D) reactions system by using quasi-classical trajectory calculation based on DK potential energy surface.The outline of the molecular reaction dynamics and stereochemistry of the reaction systems and research program are given in chapter one. The related theories of QCT are introduced in chapter two. In the chapter three,the O(1D) + HD (v=0, j=0, 1, 2, 3)→OD (H) + H (D) reaction system has been studied by using quasi-classical trajectory method on DK potential energy surface and the cross section, branching ratio, rotational alignment, angular distributions and vibrational distributions are calculated. Results as follows: (1) the cross section decreases sharply in the low energy region (E < 2.3 kcal/mol) and it is almost constant at higher energies; (2) the reaction O(1D) + HD is inclined to the OD channel and the ratio decrease gently from 2.1 to 1.6; (3) the angular distributions is the least nearby 90°; (4) there is no obvious effect to the cross section, branching ratio, rotational alignment, angular distributions and vibrational distributions with the increase of rotational quantum number (j).