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题名: Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D-2: Checking the validity of the QCT method
作者: Bonnet, L.1;  Espinosa-Garcia, J.2;  Corchado, J. C.2;  Liu, S.3;  Zhang, Dong H.3
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2011-11-18
DOI: 10.1016/j.cplett.2011.09.086
卷: 516, 期:4-6, 页:137-140
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We report quasi-classical trajectory (QCT) and exact quantum scattering (EQS) calculations on the title process performed on the Ochoa-Clary potential energy surface. Total angular momentum was kept at zero for simplicity's sake. The product vibrational state distributions obtained from the two approaches are found to be in good agreement. In particular, the third most populated state is significantly less probable than observed experimentally for both methods. The present study tends to rule out the possible failure of the classical description as the source of the discrepancy with experimental measurements. (C) 2011 Elsevier B.V. All rights reserved.
关键词[WOS]: TRAJECTORY METHOD ;  ANGULAR-DISTRIBUTIONS ;  6 DIMENSIONS ;  DYNAMICS ;  ENERGY ;  SCATTERING ;  COLLISIONS ;  MOLECULES ;  SURFACES ;  BEAM
语种: 英语
WOS记录号: WOS:000296764000004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142696
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.Univ Bordeaux 1, Inst Mol Sci, F-33405 Talence, France
2.Univ Extremadura, Dept Quim Fis, E-06071 Badajoz, Spain
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Bonnet, L.,Espinosa-Garcia, J.,Corchado, J. C.,et al. Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D-2: Checking the validity of the QCT method[J]. CHEMICAL PHYSICS LETTERS,2011,516(4-6):137-140.
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