【摘要】 用辛格式计算了H2分子振动的经典振动轨迹,并且和二阶隆德-库塔格式计算结果进行了对比。在大于化学反应的时间间隔内用辛格式计算的结果表明可以保持能量守恒,而用二阶隆德库塔格式计算并且采用同样步长在同样的时间间隔内,则不能保持能量守恒。显示了辛格式在长时间多步数的计算中具有明显的优势。更多还原

【Abstract】 Classical vabrational trajectories of hydrogen molecular are computed by both symplectic scheme and Runge-Kutta Scheme in the paper , computed results by two algorithms are compared . In the time that is longer than usual chemical reaction time, the result computed using symplectic scheme keeps energy conservation , but result computed by Runge-Kutta scheme in the same elapsed time using same step can not keep energy conservation of the hydrogen molecular system. The result shows that in computing atomic and molecular problems which has long time and multi-steps this symplectic algorithm has notable advantage over Runge-Kutta algorithm .更多还原