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辛算法在Ba＋HF反应准经典轨线计算中的应用
  • ISSN号：1000-0364
  • 期刊名称：《原子与分子物理学报》
  • 时间：0
  • 分类：O643.12[理学—物理化学;理学—化学]
  • 作者机构：[1]河南师范大学物理与信息工程学院,新乡453007
  • 相关基金：国家自然科学基金（10574039）;教育部科学技术研究重点项目（206084）;河南省创新型科技人才队伍建设工程（084100510011）;河南省高等学校杰出科研人才创新工程（2006KYCX002）
作者： 刘玉芳[1], 高亚丽[1], 翟红生[1], 刘瑞琼[1]
关键词： 辛算法, 准经典轨线, 振动分布, symplectic integration, quasi-classical trajectory, vibrational distribution
中文摘要：

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。比较了系统在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最好地保持了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。得到的了六阶辛算法下生成物BaH的振动分布高于以前计算的结果，进一步证明了六阶辛算法保持能量守恒最好的特点。

英文摘要：

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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期刊信息
  • 《原子与分子物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:四川省科学技术协会
  • 主办单位:中国物理学会 原子与分子物理专业委员会 四川省物理学会 四川大学
  • 主编：芶清泉
  • 地址：成都市一环路南一段24号
  • 邮编：610065
  • 邮箱：yzyf@chinajournal.net.cn
  • 电话：028-85405516
  • 国际标准刊号：ISSN：1000-0364
  • 国内统一刊号：ISSN：51-1199/O4
  • 邮发代号:62-54
  • 获奖情况:
  • 四川省高等学校优秀期刊,四川省科技期刊优秀期刊
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,日本日本科学技术振兴机构数据库,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:4084