原子与分子物理学报2008，Vol.25Issue(5)：1063-1066,4.
辛算法在Ba+HF反应准经典轨线计算中的应用
Application of symplectic algorithm in the quasiclassical trajectory calculation of Ba+HF reaction
摘要
Abstract
Symplectie 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 compare the total energy conservation of the Hamihonian system among the traditional RK4-ADH4 integrator,and the sympleetic 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 uses the lass computational expense and exhibits better energy conservation.The vibrational population value of the sixth-order symplectic integrator iS little bigger than the value of former calculations.关键词
辛算法/准经典轨线/振动分布Key words
symplectic integration/quasi-classical trajectory/vibrational distribution分类
化学化工引用本文复制引用
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):1063-1066,4.基金项目
国家自然科学基金(10574039) （10574039）
教育都科学技术研究重点项目(206084) （206084）
河南省创新型科技人才队伍建设工程(084100510011) （084100510011）
河南省高等学校杰出科研人才创新工程(2006KYCX002) （2006KYCX002）
