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学科主题: 物理化学
题名: Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces
作者: Yang, Xueming1;  Zhang, Dong Hui1
通讯作者: 杨学明 ;  张东辉
关键词: Potential Energy Surface ;  Reaction Dynamics ;  Elementary Chemical Reaction ;  Transition State
刊名: ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
发表日期: 2013-11-01
DOI: 10.1524/zpch.2013.0424
卷: 227, 期:9-11, 页:1247-1265
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
资助者: 1,1
研究领域[WOS]: Chemistry
英文摘要: Probing reaction potential energy surfaces is crucial for understanding chemical reaction dynamics and kinetics. The fundamental importance of the potential energy surface in understanding chemical reactivity was pointed out in the pioneering paper by Eyring and Polanyi in 1931 [1]. Accurate potential energy surfaces, however, are difficult to obtain. In the last few decades, more accurate quantum chemistry methods to calculate potential energy surfaces became available. In addition, quantum dynamics methods were also developed and allow us to study simple chemical reactions from first principles. Furthermore, modern crossed molecular beams studies provide an excellent testing ground for developing an accurate physical picture of elementary chemical reactions, through interplay between theory and experiment. In this paper, we review recent developments in the study of reaction dynamics of elementary chemical reactions through combined experimental and theoretical efforts. We will provide two examples to demonstrate the importance of accurate potential energy surfaces in understanding the essentials of reaction dynamics. One is the simplest chemical reaction: the H + H-2 reaction, the other is the benchmark system for chemical reaction resonance: the F + H-2 reaction. Through these studies, dynamics of chemical reactions can be understood at the most fundamental level.
关键词[WOS]: DIFFERENTIAL CROSS-SECTIONS ;  CONFIGURATION-INTERACTION CALCULATIONS ;  HYDROGEN-EXCHANGE REACTION ;  TRANSITION-STATE ;  MOLECULAR-BEAM ;  SCATTERING RESONANCES ;  LIFETIME ANALYSIS ;  H+D-2 REACTION ;  F+H-2 REACTION ;  PROBABILITIES
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000327861100006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119201
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China

Recommended Citation:
Yang, Xueming,Zhang, Dong Hui. Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces[J]. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS,2013,227(9-11):1247-1265.
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