摘要
本文应用辛算法计算了水分子的经典运动。基于经典模型,采用J.N Murrell et al.给出的水分子基态势能函数,在质心坐标系中推导了水分子的正则坐标与共轭正则动量和Ham ilton正则方程,应用辛格式计算了水分子的经典轨迹和能量,并与Runge-Kutta法做了比较。结果显示,辛算法计算至10-9s仍能保持系统能量守恒,与理论和实验一致;Runge-Kutta法则不然,系统能量变化很快,与理论和实验不符。
Classical movement of H2O molecule is computed by simplectic algorithm in this paper. On the basis of classical model and H2O molecule potential function proposed by J. N. Murrell et al, the canonical coordinates and canonical moment as well as Hamilton canonical equations in mass center coordinates have been deduced, classical trajectories and energy of H2O molecule have been computed. The computed result is compared with the result computed by Runge - Kutta method . The computed results indicate that simplectic scheme can keep energy of H2O system conservative, which is consistent with theory and experiments, in 10^ -9 second ; but energy computed by Runge - Kutta method is changing quickly with time, which is not consistent with theory and experiments.
出处
《长春理工大学学报(自然科学版)》
2005年第3期110-113,共4页
Journal of Changchun University of Science and Technology(Natural Science Edition)
基金
国家自然科学基金(10171039
10074019)
重大基础研究专项经费(G1999032804)资助课题
关键词
H2O
经典轨迹
辛格式
H2O, classical trajectory, simplectic algorithm