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题名: The investigation of nonadiabatic effects for the N+ND -> N-2+D reaction
作者: Zhang, Ai-Jie1;  He, Guo-Zhong1
关键词: nonadiabatic quantum dynamics ;  potential energy surfaces ;  time-dependent wavepacket ;  nonadiabatic transition
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2012-08-05
DOI: 10.1002/qua.23294
卷: 112, 期:15, 页:2710-2714
收录类别: SCI
文章类型: Article
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: Nonadiabatic quantum dynamical calculations have been carried out on the two coupled potential energy surfaces (12A' and 22A') (Mota et al., J Theor Comput Chem 2009, 8, 849) for the title reaction. Initial state-resolved reaction probabilities and cross sections for ground and excited states for collision energies of 0.0051.0 eV are determined, respectively. Nonadiabatic transition is enhanced about four times by isotopic substitution of N + NH by N + ND reaction. It turns out that the nonadiabatic effects exert no significant contribution in the N + ND ? N2 + D reaction. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  QUANTUM WAVE-PACKET ;  GLOBAL AB-INITIO ;  N PLUS NH ;  ELECTRONIC MANIFOLD ;  DYNAMICS CALCULATIONS ;  HN2 ;  HN2((2)A') ;  HYDRAZINE ;  MECHANISM
语种: 英语
WOS记录号: WOS:000305574000004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142837
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,He, Guo-Zhong. The investigation of nonadiabatic effects for the N+ND -> N-2+D reaction[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2012,112(15):2710-2714.
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