Theoretical study of stereodynamics for the N + H-2/D-2/T-2 reactions
文献类型：期刊论文
| 作者 | Li Yong-Qing1,2; Zhao Jin-Feng1; Zhang Yong-Jia1; Chi Xiao-Lin1; Ding Yong1; Ma Feng-Cai1 |
| 刊名 | chinese physics b
 |
| 出版日期 | 2014-12-01 |
| 卷号 | 23期号:12 |
| 关键词 | quasi-classical trajectory method stereodynamics potential energy surface product polarization |
| 英文摘要 | the effects of isotopic variants on stereodynamic properties for the title reactions have been investigated using a quasi-classical trajectory method based on the first excited state nh2(1(2)a') potential energy surface [li y q and varandas a j c 2010 j. phys. chem. a 114 9644]. the forward-backward symmetry scattering of the differential cross section can be observed, which demonstrates that all these reactions follow the insertion mechanism. three angle distribution functions p (theta(r)), p (phi(r)), and p (theta(r), phi(r)) with different collision energies and target molecules h-2/d-2/t-2 are calculated. it is shown that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. the title reaction is mainly governed by the "in-plane" mechanism through the calculated distribution function p (theta(r), phi(r)). the observable influences on the rotational polarization of the product by the isotopic substitution of h/d/t can be demonstrated. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, multidisciplinary |
| 研究领域[WOS] | physics |
| 关键词[WOS] | potential-energy surface ; classical trajectory calculations ; product rotational polarization ; initiated bimolecular reactions ; basis-set limit ; n(d-2)+h-2 reaction ; cross-sections ; wave-packet ; state ; dynamics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000346698000022 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145489]  |
| 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 | 1.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li Yong-Qing,Zhao Jin-Feng,Zhang Yong-Jia,et al. Theoretical study of stereodynamics for the N + H-2/D-2/T-2 reactions[J]. chinese physics b,2014,23(12). |
| APA | Li Yong-Qing,Zhao Jin-Feng,Zhang Yong-Jia,Chi Xiao-Lin,Ding Yong,&Ma Feng-Cai.(2014).Theoretical study of stereodynamics for the N + H-2/D-2/T-2 reactions.chinese physics b,23(12). |
| MLA | Li Yong-Qing,et al."Theoretical study of stereodynamics for the N + H-2/D-2/T-2 reactions".chinese physics b 23.12(2014). |
入库方式： OAI收割
来源：大连化学物理研究所
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