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Coriolis Coupling Effects in O+(S-4) + H-2(X-1 Sigma(+)(g)) -> OH+(X-3 Sigma(-)) + H(S-2) Reaction and Its Isotopic Variants: Exact Time-Dependent Quantum Scattering Study
Xu, Wenwu; Li, Wenliang; Lv, Shuangjiang; Zhai, Hongsheng; Duan, Zhixin; Zhang, Peiyu
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2012-11-15
DOI10.1021/jp305612t
Volume116Issue:45Pages:10882-10888
Indexed BySCI
SubtypeArticle
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDEPENDENT WAVE-PACKET ; CHEMICAL-REACTION DYNAMICS ; POTENTIAL-ENERGY SURFACE ; QUANTUM DYNAMICS ; HD+ COLLISIONS ; D++H-2 ; STATE ; H+O-2 ; NE ; HE
AbstractThe time-dependent wave packet quantum method taking into account the Coriolis coupling (CC) has been employed to investigate the dynamics of O+ + H-2/D-2/HD (v(i) = 0, j(i) = 0) reactions based on an accurate potential energy surface [Martinez et al. J. Chem. Phys. 2004, 120, 4705]. Through the comparison between the results with and without CC, the pronounced CC effects have been revealed in the title reactions. Moreover, the calculated results with the CC method can well reproduce the data of close-coupling hyperspherical (CCH) exact quantum method. The calculations demonstrate that the CC effects play an important role in the O+ + H-2 system.
Language英语
WOS IDWOS:000311192400002
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142940
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Xu, Wenwu,Li, Wenliang,Lv, Shuangjiang,et al. Coriolis Coupling Effects in O+(S-4) + H-2(X-1 Sigma(+)(g)) -> OH+(X-3 Sigma(-)) + H(S-2) Reaction and Its Isotopic Variants: Exact Time-Dependent Quantum Scattering Study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(45):10882-10888.
APA Xu, Wenwu,Li, Wenliang,Lv, Shuangjiang,Zhai, Hongsheng,Duan, Zhixin,&Zhang, Peiyu.(2012).Coriolis Coupling Effects in O+(S-4) + H-2(X-1 Sigma(+)(g)) -> OH+(X-3 Sigma(-)) + H(S-2) Reaction and Its Isotopic Variants: Exact Time-Dependent Quantum Scattering Study.JOURNAL OF PHYSICAL CHEMISTRY A,116(45),10882-10888.
MLA Xu, Wenwu,et al."Coriolis Coupling Effects in O+(S-4) + H-2(X-1 Sigma(+)(g)) -> OH+(X-3 Sigma(-)) + H(S-2) Reaction and Its Isotopic Variants: Exact Time-Dependent Quantum Scattering Study".JOURNAL OF PHYSICAL CHEMISTRY A 116.45(2012):10882-10888.
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