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  5. 典型势阱控速反应的准经典轨线计算

典型势阱控速反应的准经典轨线计算

来源 :第十五届全国化学动力学会议 | 被引量 : 0次 | 上传用户：rifcumtd111
【摘 要】
：
　　准经典轨线计算不仅可以提供各种宏观和微观的反应动力学信息，还可以为研究反应机理提供直观图像.电子激发态反应动态学和范德华相互作用力对反应的影响是化学反应研究的
【作 者】
：
曹剑炜 吴亚楠 马海涛 边文生 
【机 构】
：
中国科学院化学研究所,北京市海淀区中关村北一街2号,100190
【出 处】
：
第十五届全国化学动力学会议
【发表日期】
：
2017年8期
【关键词】
：
势阱控速反应 准经典轨线计算 反应机理 
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论文部分内容阅读
　　准经典轨线计算不仅可以提供各种宏观和微观的反应动力学信息，还可以为研究反应机理提供直观图像.电子激发态反应动态学和范德华相互作用力对反应的影响是化学反应研究的两个重要前沿.C(1D)+H2体系是研究势阱控速反应的模型体系，同时在烃类燃烧和天体物理学中扮演着重要角色，因此长期以来一直为实验和理论工作者所关注.
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