A quantum wave packet dynamics study of the N(D-2)+H-2 reaction
文献类型：期刊论文
| 作者 | Chu, TS; Han, KL; Varandas, AJC |
| 刊名 | journal of physical chemistry a
 |
| 出版日期 | 2006-02-02 |
| 卷号 | 110期号:4页码:1666-1671 |
| 英文摘要 | we report a dynamics study of the reaction n(d-2) + h-2 (nu=0, j=0-5) -> nh + h using the time-dependent quantum wave packet method and a recently reported single-sheeted double many-body expansion potential energy surface for nh2(1(2)a") which has been modeled from accurate ab initio multireference configuration-interaction calculations. the calculated probabilities for (nu=0, j=0-5) are shown to display resonance structures, a feature also visible to some extent in the calculated total cross sections for (nu=0, j=0). a comparison between the calculated centrifugal-sudden and coupled-channel reaction probabilities validate the former approximation for the title system. rate constants calculated using a uniform j-shifting scheme and averaged over a boltzmann distribution of rotational states are shown to be in good agreement with the available experimental values. comparisons with other theoretical results are also made. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | potential-energy surface ; rate constants ; state ; h-2 ; distributions ; insertion ; n(2(2)d) ; beam ; d-2 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000235198100051 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140257]  |
| 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.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal 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 | Chu, TS,Han, KL,Varandas, AJC. A quantum wave packet dynamics study of the N(D-2)+H-2 reaction[J]. journal of physical chemistry a,2006,110(4):1666-1671. |
| APA | Chu, TS,Han, KL,&Varandas, AJC.(2006).A quantum wave packet dynamics study of the N(D-2)+H-2 reaction.journal of physical chemistry a,110(4),1666-1671. |
| MLA | Chu, TS,et al."A quantum wave packet dynamics study of the N(D-2)+H-2 reaction".journal of physical chemistry a 110.4(2006):1666-1671. |
入库方式： OAI收割
来源：大连化学物理研究所
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