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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
Source PublicationCHEMICAL PHYSICS LETTERS
2011-11-18
DOI10.1016/j.cplett.2011.09.086
Volume516Issue:4-6Pages:137-140
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordTRAJECTORY METHOD ; ANGULAR-DISTRIBUTIONS ; 6 DIMENSIONS ; DYNAMICS ; ENERGY ; SCATTERING ; COLLISIONS ; MOLECULES ; SURFACES ; BEAM
AbstractWe 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.
Language英语
WOS IDWOS:000296764000004
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142696
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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