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题名: Communication: State-to-state quantum dynamics study of the OH+CO -> H+CO2 reaction in full dimensions (J=0)
作者: Liu, Shu1;  Xu, Xin;  Zhang, Dong H.
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-10-14
DOI: 10.1063/1.3653787
卷: 135, 期:14
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
英文摘要: A 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]
关键词[WOS]: INTEGRAL CROSS-SECTIONS ;  CENTRIFUGAL SUDDEN APPROXIMATION ;  REACTION PROBABILITIES ;  WAVE-PACKET ;  OH PLUS ;  CO ;  DISTRIBUTIONS ;  SCATTERING ;  ACCURACY ;  BEAM
语种: 英语
WOS记录号: WOS:000295884400008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142293
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.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:
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).
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