Six-Order Symplectic Integration in Quasi-classical Trajectory Computation

摘要

Six-order symplectic integration was used in the quasi-classical trajectory method to carry out stereodynamics computation. In the case of Li + HF (v=0, j=0) → LiF + H reaction, we found that the product rotational angular momentum is not only aligned perpendicular to the reagent relative velocity vector k, but also orientated along the negative v axis. Collision energy effect on the reaction was also investigated, which demonstrated that the product rotational alignment and orientation arc monotonously enhanced by the increasing collision energy.