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学科主题物理化学
Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces
Yang, Xueming; Zhang, Dong Hui; Yang XM(杨学明); Zhang DH(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
2013-11-01
DOI10.1524/zpch.2013.0424
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
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
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
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WOS记录号WOS:000327861100006
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119201
专题中国科学院大连化学物理研究所
通讯作者Yang XM(杨学明); Zhang DH(张东辉)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
推荐引用方式
GB/T 7714
Yang, Xueming,Zhang, Dong Hui,Yang XM,et al. 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.
APA Yang, Xueming,Zhang, Dong Hui,杨学明,&张东辉.(2013).Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS,227(9-11),1247-1265.
MLA Yang, Xueming,et al."Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces".ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 227.9-11(2013):1247-1265.
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