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Quantum dynamical study of the electronic nonadiabaticity in the D+DBr -> Br(Br-star)+D-2 reaction on new diabatic potential energy surfaces
Zhang, Ai-Jie; Zhang, Pei-Yu; Chu, Tian-Shu; Han, Ke-Li; He, Guo-Zhong
刊名JOURNAL OF CHEMICAL PHYSICS
2012-11-21
DOI10.1063/1.4766355
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
关键词[WOS]WAVE-PACKET ; SCATTERING CALCULATION ; BR+H-2 REACTION ; H+HBR REACTION ; PRODUCTS
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]
语种英语
WOS记录号WOS:000311458900019
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143068
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
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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).
APA Zhang, Ai-Jie,Zhang, Pei-Yu,Chu, Tian-Shu,Han, Ke-Li,&He, Guo-Zhong.(2012).Quantum dynamical study of the electronic nonadiabaticity in the D+DBr -> Br(Br-star)+D-2 reaction on new diabatic potential energy surfaces.JOURNAL OF CHEMICAL PHYSICS,137(19).
MLA Zhang, Ai-Jie,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".JOURNAL OF CHEMICAL PHYSICS 137.19(2012).
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