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Communication: State-to-state quantum dynamics study of the OH+CO -> H+CO2 reaction in full dimensions (J=0)
Liu, Shu1; Xu, Xin; Zhang, Dong H.
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2011-10-14
DOI10.1063/1.3653787
Volume135Issue:14
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordINTEGRAL CROSS-SECTIONS ; CENTRIFUGAL SUDDEN APPROXIMATION ; REACTION PROBABILITIES ; WAVE-PACKET ; OH PLUS ; CO ; DISTRIBUTIONS ; SCATTERING ; ACCURACY ; BEAM
AbstractA full dimensional state-to-state quantum dynamics study is carried out for the prototypical complex-formation OH + CO -> H + CO2 reaction in the ground rovibrational initial state on the Lakin-Troya-Schatz-Harding potential energy surface by using the reactant-product decoupling method. With three heavy atoms and deep wells on the reaction path, the reaction represents a huge challenge for accurate quantum dynamics study. This state-to-state calculation is the first such a study on a four-atom reaction other than the H-2 + OH <-> H2O + H and its isotope analogies. The product CO2 vibrational and rotational state distributions, and product energy partitioning information are presented for ground initial rovibrational state with the total angular momentum J = 0. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3653787]
Language英语
WOS IDWOS:000295884400008
Citation statistics
Cited Times:35[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142293
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Liu, Shu,Xu, Xin,Zhang, Dong H.. Communication: State-to-state quantum dynamics study of the OH+CO -> H+CO2 reaction in full dimensions (J=0)[J]. JOURNAL OF CHEMICAL PHYSICS,2011,135(14).
APA Liu, Shu,Xu, Xin,&Zhang, Dong H..(2011).Communication: State-to-state quantum dynamics study of the OH+CO -> H+CO2 reaction in full dimensions (J=0).JOURNAL OF CHEMICAL PHYSICS,135(14).
MLA Liu, Shu,et al."Communication: State-to-state quantum dynamics study of the OH+CO -> H+CO2 reaction in full dimensions (J=0)".JOURNAL OF CHEMICAL PHYSICS 135.14(2011).
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