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题名: A full dimensional time-dependent wave packet study for the H-4 four-center, collision induced dissociation, and single exchange reactions: Reaction probabilities for J=0
作者: Lu, YP;  Lee, SY;  Zhang, DH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-01-07
DOI: 10.1063/1.2150207
卷: 124, 期:1
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: A time-dependent initial state selected wave packet method has been developed to study the H-2(v(1)=10-11,j(1)=0)+H-2(')(v(2)=0,j(2)=0)-> HH'+HH' four-center (4C) reaction, and two other competing reactions: the H-2+H-2(')-> H+H+H-2(') collision induced dissociation (CID) and the H-2+H-2(')-> H+HH'+H-' single exchange (SE) reaction, in full six dimensions. Initial state-specific total reaction probabilities for these three competing reactions are presented for total angular momentum J=0 and the effects of reagent vibration on reactions are examined. It is found that (a) the CID process is the dominant process over the whole energy range considered in this study, but the 4C and SE processes also have non-negligible probabilities; (b) the SE process has a lower threshold energy than the 4C process, but the SE probability increases slower than the 4C probability as collision energy increases; (c) the vibrational excitation of H-2(v(1)) is much more efficient than translational motion for promoting these processes, in particular to the CID process.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  CENTRIFUGAL SUDDEN APPROXIMATION ;  DIATOM-DIATOM REACTIONS ;  QUANTUM DYNAMICS ;  H-2+OH REACTION ;  RATE CONSTANTS ;  SCATTERING ;  IMPACT ;  MODEL
语种: 英语
WOS记录号: WOS:000234428900001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140093
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.Natl Univ Singapore, Dept Computat Sci, Singapore 119260, Singapore
2.Nanyang Technol Univ, Div Chem & Biol Chem, Sch Math & Phys Sci, Singapore 637616, Singapore
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Lu, YP,Lee, SY,Zhang, DH. A full dimensional time-dependent wave packet study for the H-4 four-center, collision induced dissociation, and single exchange reactions: Reaction probabilities for J=0[J]. JOURNAL OF CHEMICAL PHYSICS,2006,124(1).
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