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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
Sun, Zhigang1,2,3; Zhang, Dong H.1,2; Alexander, Millard H.4,5
KeywordChlorine Coriolis Force Excited States Ground States Hydrogen Neutral Atoms Potential Energy Surfaces Spin-orbit Interactions
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2010-01-21
DOI10.1063/1.3290946
Volume132Issue:3
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-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
AbstractWe 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.
Language英语
WOS IDWOS:000273890800022
Citation statistics
Cited Times:32[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141967
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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).
APA Sun, Zhigang,Zhang, Dong H.,&Alexander, Millard H..(2010).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.JOURNAL OF CHEMICAL PHYSICS,132(3).
MLA Sun, Zhigang,et al."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".JOURNAL OF CHEMICAL PHYSICS 132.3(2010).
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