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学科主题: 物理化学
题名: Accurate quantum reactive scattering studies of chemical reactions on ab initio potential energy surface
作者: Zhang DH(张东辉)
会议名称: XXI Conference on the Dynamics of Molecular Collisions
会议日期: 2007-7-8
出版日期: 2007-07-08
会议地点: 美国
其他题名: 基于从头算势能面的化学反应动力学的精确量子反应散射研究
通讯作者: 张东辉
部门归属: 十一室
主办者: 美国加州Sandia国家实验室
摘要: I will talk about some of our recent work on accurate quantum reactive scattering study of chemical reactions on new accurate ab initio potential energy surfaces. I will begin by showing detailed quantum dynamics results for the F+H2/HD reactions in close comparison with available experiments, in particular with the very new experiments from Xueming Yang''s lab. I will then present the eight dimensional quantum dynamics results for the H+CH4 reaction. In this study, we only restrict the non-reacting CH3 group under C3V symmetry. The role of the first symmetric and asymmetric stretch excitations of CH4 on the reaction dynamics will be discussed. If time permits, I will also show some preliminary quantum dynamics results for the Cl+CH4 reaction.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/112516
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Zhang DH. Accurate quantum reactive scattering studies of chemical reactions on ab initio potential energy surface[C]. 见:XXI Conference on the Dynamics of Molecular Collisions. 美国. 2007-7-8.
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