辛算法在N+O<SUB<2</SUB<反应准经典轨线计算中的应用
Application of Symplectic Algorithm in the Quasi-Classical Trajectory Calculation of N+O<SUB<2</SUB< Reaction
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摘要: 基于Sayós等通过精确的ab initio计算得到的基态势能面,采用四阶显式辛格式计算了N+O2反应体系的准经典轨线,并与四阶Runge-Kutta法的结果进行了比较.结果显示,四阶Runge-Kutta法不能保持反应体系的能量守恒,计算结果没有真实地描述反应体系的运动;然而,四阶显式辛格式保持了哈密顿系统的辛结构,计算中能很好地保持反应体系的能量守恒,在N+O2反应体系的准经典轨线计算中明显优于四阶Runge-Kutta法.Abstract: Quasi-classical trajectories of N+O<SUB<2</SUB< reaction system have been performed by the fourth-order explicit symplectic algorithm（S4）,based on a new ground potential energy surface constructed by Sayós 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<SUB<2</SUB< reaction system,and the computed trajectories do not actually describe the motion of N+O<SUB<2</SUB< reaction system.However,S4 can maintain both the symplectic structure of the Hamilton system and total energy of（N+）O<SUB<2</SUB< reaction system during integration.It is revealed that that S4 exhibits more excellence than RK4 in the quasi-classical trajectory calculation of N+O<SUB<2</SUB< reaction system.
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