The investigation of nonadiabatic effects for the N+ND -> N-2+D reaction
文献类型：期刊论文
| 作者 | Zhang, Ai-Jie; He, Guo-Zhong |
| 刊名 | international journal of quantum chemistry
 |
| 出版日期 | 2012-08-05 |
| 卷号 | 112期号:15页码:2710-2714 |
| 关键词 | nonadiabatic quantum dynamics potential energy surfaces time-dependent wavepacket nonadiabatic transition |
| 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 |
| 类目[WOS] | chemistry, physical ; mathematics, interdisciplinary applications ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; mathematics ; physics |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000305574000004 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142837]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Zhang, Ai-Jie,&He, Guo-Zhong.(2012).The investigation of nonadiabatic effects for the N+ND -> N-2+D reaction.international journal of quantum chemistry,112(15),2710-2714. |
| MLA | Zhang, Ai-Jie,et al."The investigation of nonadiabatic effects for the N+ND -> N-2+D reaction".international journal of quantum chemistry 112.15(2012):2710-2714. |
入库方式： OAI收割
来源：大连化学物理研究所
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