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题名: Quantum dynamical study of the electronic nonadiabaticity in the D+DBr -> Br(Br-star)+D-2 reaction on new diabatic potential energy surfaces
作者: Zhang, Ai-Jie1;  Zhang, Pei-Yu1;  Chu, Tian-Shu1;  Han, Ke-Li1;  He, Guo-Zhong1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-11-21
DOI: 10.1063/1.4766355
卷: 137, 期:19
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 set of diabatic potential energy surfaces, that describe the D + DBr -> Br(P-1/2,P-3/2) + D2 reaction, is constructed based on MRCI/aug-cc-pV5Z calculations at 29 526 grid points. Time-dependent wave packet calculations are performed for ground-state DBr initially with collision energies up to 2.0 eV to investigate possible electronic nonadiabaticity in this reaction. Reaction probabilities and integral cross sections are calculated. The results show negligible nonadiabatic effects for the title reaction in the energy range considered here, confirming experimental work of Zare and co-workers. In addition, the calculated thermal rate constants are in good agreement with experimental ones. (C) 2012 American Institute of Physics. [http://dx. doi. org/10.1063/1.4766355]
关键词[WOS]: WAVE-PACKET ;  SCATTERING CALCULATION ;  BR+H-2 REACTION ;  H+HBR REACTION ;  PRODUCTS
语种: 英语
WOS记录号: WOS:000311458900019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143068
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 Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, Ai-Jie,Zhang, Pei-Yu,Chu, Tian-Shu,et al. Quantum dynamical study of the electronic nonadiabaticity in the D+DBr -> Br(Br-star)+D-2 reaction on new diabatic potential energy surfaces[J]. JOURNAL OF CHEMICAL PHYSICS,2012,137(19).
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