DICP OpenIR
Subject Area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)
KeywordPotential Energy Surface Reaction Dynamics Elementary Chemical Reaction Transition State
Source PublicationZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
2013-11-01
DOI10.1524/zpch.2013.0424
Volume227Issue:9-11Pages:1247-1265
Indexed BySCI
Cooperation Status
SubtypeArticle
Department11
Funding Project1102
Contribution Rank待补充
WOS HeadingsScience & Technology ; Physical Sciences
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordDIFFERENTIAL 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
AbstractProbing 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.
Language英语
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
URL查看原文
WOS IDWOS:000327861100006
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119201
Collection中国科学院大连化学物理研究所
Corresponding AuthorYang XM(杨学明); Zhang DH(张东辉)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
Recommended Citation
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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