Probing Quantum Dynamics of Elementary Chemical Reactions via Accurate Potential Energy Surfaces
文献类型：期刊论文
| 作者 | Yang, Xueming; Zhang, Dong Hui |
| 刊名 | zeitschrift fur physikalische chemie-international journal of research in physical chemistry & chemical physics
 |
| 出版日期 | 2013-11-01 |
| 卷号 | 227期号:9-11页码:1247-1265 |
| 关键词 | Potential Energy Surface Reaction Dynamics Elementary Chemical Reaction Transition State |
| 产权排序 | 待补充 |
| 通讯作者 | 杨学明 ; 张东辉 |
| 合作状况 | 英 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 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 |
| 收录类别 | SCI |
| 资助信息 | 1，1 |
| 原文出处 | 1265 |
| 语种 | 英语 |
| WOS记录号 | WOS:000327861100006 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119201]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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. 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.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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