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State-to-state reaction dynamics of O-18+O-32(2) studied by a time-dependent quantum wavepacket method
Xie, Wenbo1,2; Liu, Lan1,2; Sun, Zhigang1,2; Guo, Hua3; Dawes, Richard4
刊名JOURNAL OF CHEMICAL PHYSICS
2015-02-14
DOI10.1063/1.4907229
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
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
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.
语种英语
WOS记录号WOS:000349847000028
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146026
专题中国科学院大连化学物理研究所
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
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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).
APA Xie, Wenbo,Liu, Lan,Sun, Zhigang,Guo, Hua,&Dawes, Richard.(2015).State-to-state reaction dynamics of O-18+O-32(2) studied by a time-dependent quantum wavepacket method.JOURNAL OF CHEMICAL PHYSICS,142(6).
MLA Xie, Wenbo,et al."State-to-state reaction dynamics of O-18+O-32(2) studied by a time-dependent quantum wavepacket method".JOURNAL OF CHEMICAL PHYSICS 142.6(2015).
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