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题名: Nonadiabatic quantum reactive scattering of the OH(A (2)Sigma(+)) + D-2
作者: Zhang, Pei-Yu1;  Lu, Rui-Feng1;  Chu, Tian-Shu1;  Han, Ke-Li1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2010-11-07
DOI: 10.1063/1.3502468
卷: 133, 期:17
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: The seams of conical intersection exist between the ground (1 (2)A') and the first-excited (2 (2)A') electronic potential energy surfaces (PESs) of OH(A (2)Sigma(+), X (2)Pi) + H-2 system. This intersection induces the nonadiabatic quenching of OH(A (2)Sigma(+)) by D-2. We present nonadiabatic quantum dynamics study for OH(A (2)Sigma(+)) + D-2 on new five-dimensional coplanar PESs. The ab initio calculations of PESs are based on multireference configuration interaction (MRCI)/aug-cc-pVQZ level. A back-propagation neural network is utilized to fit the PESs and nonadiabatic coupling. High degrees of rotational excitation of quenched OH(X (2)Pi) products are found in nonreactive quenching channel, and the quenched D-2 products are vibrationally excited up to quantum number v(2)' = 8. The theoretical results of nonadiabatic time-dependent wave-packet calculation are in good agreement with the existing experimental data. (C) 2010 American Institute of Physics. [doi:10.1063/1.3502468]
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  CONICAL INTERSECTIONS ;  MOLECULAR-HYDROGEN ;  WAVE-PACKET ;  BASIS-SETS ;  RADICALS ;  OH+H-2 ;  STATE ;  H-2
语种: 英语
WOS记录号: WOS:000283936200043
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141739
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

Recommended Citation:
Zhang, Pei-Yu,Lu, Rui-Feng,Chu, Tian-Shu,et al. Nonadiabatic quantum reactive scattering of the OH(A (2)Sigma(+)) + D-2[J]. JOURNAL OF CHEMICAL PHYSICS,2010,133(17).
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