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题名: Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H-2 including the open-shell character of the Cl atom
作者: Sun, Zhigang1, 2, 3;  Zhang, Dong H.1, 2;  Alexander, Millard H.4, 5
关键词: chlorine ;  Coriolis force ;  excited states ;  ground states ;  hydrogen neutral atoms ;  potential energy surfaces ;  spin-orbit interactions
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2010-01-21
DOI: 10.1063/1.3290946
卷: 132, 期:3
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: We describe a time-dependent wavepacket based method for the calculation of the state-to-state cross sections for the Cl+H-2 reaction including all couplings arising from the nonzero spin and electronic orbital angular momenta of the Cl atom. Reactant-product decoupling allows us to use a physically correct basis in both the reactant and the product arrangements. Our calculated results agree well with the experimental results of Yang and co-workers. We also describe a model with two coupled potential energy surfaces, which includes the spin-orbit coupling, which is responsible for the largest non-Born-Oppenheimer effects in the Cl+H-2 reaction but neglects the off-diagonal electronically diabatic coupling and all Coriolis couplings due to the electronic spin and orbital angular momenta. The comparison of the results of the full six-state and two-state models with an electronically adiabatic (one-state) description reveals that the latter describes well the reaction out of the ground spin-orbit state, while the two-state model, which is computationally much faster than the full six-state model, describes well the reaction from both the ground and excited spin-orbit states.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  INTEGRAL CROSS-SECTIONS ;  CLASSICAL TRAJECTORY CALCULATIONS ;  BORN-OPPENHEIMER APPROXIMATION ;  MOLECULAR-BEAM EXPERIMENTS ;  WAVE-PACKET CALCULATION ;  THERMAL RATE-CONSTANT ;  DER-WAALS COMPLEXES ;  CL+H-2 REACTION ;  QUANTUM SCATTERING
语种: 英语
WOS记录号: WOS:000273890800022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141967
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Duke Univ, Dept Chem, Durham, NC 27708 USA
4.Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA
5.Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA

Recommended Citation:
Sun, Zhigang,Zhang, Dong H.,Alexander, Millard H.. Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H-2 including the open-shell character of the Cl atom[J]. JOURNAL OF CHEMICAL PHYSICS,2010,132(3).
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