Application of Symplectic Algorithm in the Quasi-Classical Trajectory Calculation of N+O_2 Reaction
Jianfeng He · Transactions of Beijing Institute of Technology · 2006
Quasi-classical trajectories of N+O_2 reaction system have been performed by the fourth-order explicit symplectic algorithm(S4),based on a new ground potential energy surface constructed by Sayos et al,and the results are compared with those of the fourth-order Runge-Kutta scheme(RK4).Conclusion has been drawn that RK4 cannot conserve the total energy of N+O_2 reaction system,and the computed trajectories do not actually describe the motion of N+O_2 reaction system.However,S4 can maintain both the symplectic structure of the Hamilton system and total energy of(N+)O_2 reaction system during integration.It is revealed that that S4 exhibits more excellence than RK4 in the quasi-classical trajectory calculation of N+O_2 reaction system.