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题名: State-to-state reaction dynamics of O-18+O-32(2) studied by a time-dependent quantum wavepacket method
作者: Xie, Wenbo1, 2;  Liu, Lan1, 2;  Sun, Zhigang1, 2;  Guo, Hua3;  Dawes, Richard4
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-02-14
DOI: 10.1063/1.4907229
卷: 142, 期:6
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: The title isotope exchange reaction was studied by converged time-dependent wave packet calculations, where an efficient 4th order split operator was applied to propagate the initial wave packet. State-to-state differential and integral cross sections up to the collision energy of 0.35 eV were obtained with O-32(2) in the hypothetical j(0) = 0 state. It is discovered that the differential cross sections are largely forward biased in the studied collision energy range, due to the fact that there is a considerable part of the reaction occurring with large impact parameter and short lifetime relative to the rotational period of the intermediate complex. The oscillations of the forward scattering amplitude as a function of collision energy, which result from coherent contribution of adjacent resonances, may be a sensitive probe for examining the quality of the underlying potential energy surface. A good agreement between the theoretical and recent experimental integral and differential cross sections at collision energy of 7.3 kcal/mol is obtained. However, the theoretical results predict slightly too much forward scattering and colder rotational distributions than the experimental observations at collision energy of 5.7 kcal/mol. (C) 2015 AIP Publishing LLC.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  WAVE-PACKET METHOD ;  EXCHANGE-REACTION ;  RATE COEFFICIENTS ;  DISSOCIATION THRESHOLD ;  SCHRODINGER-EQUATION ;  ISOTOPE DEPENDENCE ;  OZONE COMPLEXES ;  SPLIT OPERATOR ;  SCATTERING
语种: 英语
WOS记录号: WOS:000349847000028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146026
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 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
4.Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USA

Recommended Citation:
Xie, Wenbo,Liu, Lan,Sun, Zhigang,et al. State-to-state reaction dynamics of O-18+O-32(2) studied by a time-dependent quantum wavepacket method[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(6).
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