Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction
文献类型：期刊论文
| 作者 | Yang, Huan1; Hankel, M.2; Varandas, Antonio3; Han, Keli1 |
| 刊名 | physical chemistry chemical physics
 |
| 出版日期 | 2010 |
| 卷号 | 12期号:33页码:9619-9623 |
| 英文摘要 | nonadiabatic quantum dynamics calculations on the two coupled potential energy surfaces (pess) (1(2)a' and 2(2)a') and also adiabatic quantum calculations on the lowest adiabatic pes are reported for the title reaction. reaction probabilities for total angular momenta, j, varying from 0 to 160, are calculated to obtain the integral cross section (ics) for collision energies ranging from 0.05 to 1.0 ev. calculations using both the close coupling and the centrifugal sudden (cs) approximation are carried out to evaluate the role of coriolis coupling effects for this reaction. the results of the nonadiabatic calculations show that the nonadiabatic effects in the title reaction for the initial state of nh (v = 0, j = 0) could be neglected, at least in the collision energy range considered in this study. |
| 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 ; electronic manifold ; ab-initio ; flames ; mechanism ; ammonia ; hn2 ; hn2((2)a') ; combustion ; hydrazine |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000281007200007 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141701]  |
| 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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia 3.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal |
| 推荐引用方式 GB/T 7714 | Yang, Huan,Hankel, M.,Varandas, Antonio,et al. Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction[J]. physical chemistry chemical physics,2010,12(33):9619-9623. |
| APA | Yang, Huan,Hankel, M.,Varandas, Antonio,&Han, Keli.(2010).Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction.physical chemistry chemical physics,12(33),9619-9623. |
| MLA | Yang, Huan,et al."Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction".physical chemistry chemical physics 12.33(2010):9619-9623. |
入库方式： OAI收割
来源：大连化学物理研究所
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