Accurate rate constant and quantum effects for N(D-2)+H-2 reaction
文献类型：期刊论文
| 作者 | Varandas, AJC; Chu, TS; Han, KL; Caridade, PJSB |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2006-04-15 |
| 卷号 | 421期号:4-6页码:415-420 |
| 英文摘要 | we report accurate close coupling quantum wave packet calculations of the rate constant for the reaction n(d-2) + h-2 -> nh + h using a recently reported single-sheeted double many-body expansion potential energy surface for nh2(l(2) a") that has been calibrated from high level ab initio mrci energies. results from quasi-classical trajectories run on the same potential energy surface are also given, and used to rationalize the quantum ones. the calculated rotationally averaged rate constant is found to be in good agreement with experimental data. a comparison with other theoretical results is also presented. (c) 2006 elsevier b.v. all rights reserved. |
| 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 surfaces ; zero-point energy ; trajectory calculations ; wave-packet ; dynamics ; state ; insertion ; scattering ; collisions ; model |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000236789800021 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140069]  |
| 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 3.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal |
| 推荐引用方式 GB/T 7714 | Varandas, AJC,Chu, TS,Han, KL,et al. Accurate rate constant and quantum effects for N(D-2)+H-2 reaction[J]. chemical physics letters,2006,421(4-6):415-420. |
| APA | Varandas, AJC,Chu, TS,Han, KL,&Caridade, PJSB.(2006).Accurate rate constant and quantum effects for N(D-2)+H-2 reaction.chemical physics letters,421(4-6),415-420. |
| MLA | Varandas, AJC,et al."Accurate rate constant and quantum effects for N(D-2)+H-2 reaction".chemical physics letters 421.4-6(2006):415-420. |
入库方式： OAI收割
来源：大连化学物理研究所
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