| 辛算法在Ba+HF反应准经典轨线计算中的应用 |
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| 引用本文： | 刘玉芳,高亚丽,翟红生,刘瑞琼.辛算法在Ba+HF反应准经典轨线计算中的应用[J].原子与分子物理学报,2008,25(5):1063-1066. |
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| 作者姓名： | 刘玉芳 高亚丽 翟红生 刘瑞琼 |
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| 作者单位： | 河南师范大学物理与信息工程学院,新乡,453007 |
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| 基金项目： | 国家自然科学基金，教育都科学技术研究重点项目，河南省创新型科技人才队伍建设工程，河南省高等学校杰出科研人才创新工程 |
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| 摘 要： | 将辛算法应用于准经典轨线理论,模拟了Ba HF反应在扩展的London-Eyring-Polanyi-Sato (LEPS)势能面上的动力学行为.比较哈密顿体系在RK4-AMH4积分,四阶辛积分,六阶辛积分下的总能量守恒情况,结果表明六阶辛算法能最好地保持反应体系的能量守恒,且用时间最短,能够很好地节省计算资源.得到的六阶辛算法下生成物BaF的振动分布高于以前计算的结果,进一步证明六阶辛算法能最好保持能量守恒的特点.
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| 关 键 词： | 辛算法 准经典轨线 振动分布 |
Application of Symplectic Algorithm in the Quasiclassical Trajectory Calculation of Ba+HF Reaction |
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| LIU Yu-Fang,GAO Ya-Li,ZHAI Hong-Sheng,LIU Rui-Qiong.Application of Symplectic Algorithm in the Quasiclassical Trajectory Calculation of Ba+HF Reaction[J].Journal of Atomic and Molecular Physics,2008,25(5):1063-1066. |
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| Authors: | LIU Yu-Fang GAO Ya-Li ZHAI Hong-Sheng LIU Rui-Qiong |
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| Institution: | Henan Normal University,Henan Normal University,, |
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| Abstract: | Symplectic integrators are employed in the classical trajectory calculation of the Ba+HF reaction on the extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES). We compared total energy conservation of the Hamiltonian system among the traditional RK4-ADH4 integrator, and symplectic integrators at fourth, sixth order. The calculations show that the sixth-order symplectic integrator has been the most suitable method for the quasiclassical trajectory calculation, and it use the less computational expense and exhibits better energy conservation. The vibrational population of the sixth-order symplectic integrator is bigger than the former calculations. |
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| Keywords: | symplectic integration quasi-classical trajectory vibrational distribution |
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