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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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2012-11-21
DOI10.1063/1.4766355
Volume137Issue:19
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordWAVE-PACKET ; SCATTERING CALCULATION ; BR+H-2 REACTION ; H+HBR REACTION ; PRODUCTS
AbstractA 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]
Language英语
WOS IDWOS:000311458900019
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143068
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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