A_2B模型分子经典轨迹的辛算法计算  

Computing Classical Trajectories of Model Molecule A2B by Symplectic Algorithm

作　　者：李延欣[1] 丁培柱[1] 吴承埙[1] 金明星[1] 

机构地区：[1]吉林大学原子与分子物理研究所,吉林大学物理系

出　　处：《高等学校化学学报》1994年第8期1181-1186,共6页Chemical Journal of Chinese Universities

基　　金：国家攀登计划;国家自然科学基金

摘　　要：采用辛算法计算了Ａ２Ｂ模型分子的经典轨迹并与传统Ｒｕｎｇｅ－Ｋｕｔｔａ　（Ｒ－Ｋ）算法进行了比较．结果表明，在微观反应动力学研究所应考虑的时间范围内，辛算法的结果与理论分析一致，Ｒ－Ｋ法的结果则面目全非．因此，用辛算法替代传统数值方法有可能克服目前经典轨迹计算存在的困难，从根本上改进微观反应动力学研究的经典轨迹方法．Classical trajectories of model molecule A2B are calculated by means of both Symplectic and Runge-Kutta algorithms. The comparisons beween the results of the two are illustrated by figures. Further analyses indicate : Within the whole domain of time that should be considered by micro chemical reaction dynamics, the trajectories calculated from symplectic algorithm are always identical with physical analysis, but those from Runge-Kut-ta's are irregular and unpredicatable. Moreover, computation of classical trajectory by symplectic algorithm instead of traditional numerical approaches may critically improve classical trajectory method in chemical reaction dynamics.

关 键 词：经典轨迹 辛算法 A2B模型分子 

分 类 号：O643.1[理学—物理化学]