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Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D-2: Checking the validity of the QCT method
Bonnet, L.1; Espinosa-Garcia, J.2; Corchado, J. C.2; Liu, S.3; Zhang, Dong H.3
刊名CHEMICAL PHYSICS LETTERS
2011-11-18
DOI10.1016/j.cplett.2011.09.086
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
关键词[WOS]TRAJECTORY METHOD ; ANGULAR-DISTRIBUTIONS ; 6 DIMENSIONS ; DYNAMICS ; ENERGY ; SCATTERING ; COLLISIONS ; MOLECULES ; SURFACES ; BEAM
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.
语种英语
WOS记录号WOS:000296764000004
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142696
专题中国科学院大连化学物理研究所
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
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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.
APA Bonnet, L.,Espinosa-Garcia, J.,Corchado, J. C.,Liu, S.,&Zhang, Dong H..(2011).Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D-2: Checking the validity of the QCT method.CHEMICAL PHYSICS LETTERS,516(4-6),137-140.
MLA Bonnet, L.,et al."Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D-2: Checking the validity of the QCT method".CHEMICAL PHYSICS LETTERS 516.4-6(2011):137-140.
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