Energy-dependent stereodynamics for the H(S-2)+NH(X-3(Sigma)over-bar)-> H-2(X-1 Sigma(+)(g))+N(S-4) reaction on the improved ZH potential energy surface
文献类型：期刊论文
| 作者 | Yao, Cui-Xia; Zhao, Guang-Jiu |
| 刊名 | canadian journal of chemistry-revue canadienne de chimie
 |
| 出版日期 | 2013-06-01 |
| 卷号 | 91期号:6页码:387-391 |
| 关键词 | chemical stereodynamics quasiclassical trajectory product alignment orientation |
| 英文摘要 | in this work, quasi-classical trajectory (qct) calculations have been first carried out for the title reaction on a new global potential energy surface for the lowest quartet electronic state, (4)a ''. the average rotational alignment factor [p-2(j'.k)] as a function of collision energy and the two commonly used polarization dependent generalized differential cross sections pddcs00, pddcs20, have been calculated in the center-of-mass (cm) frame, separately. three angular distributions, p(theta(r)), p(phi(r)), and p(theta(r), phi(r)) are also calculated to gain insight into the alignment and the orientation of the product molecules. calculations show that the average rotational alignment factor on the zh pes is almost invariant with collision energies. the distributions of p(theta(r)) and p(phi(r)) derived from the title reaction indicate that the product polarization is strong. validity of the qct calculation has been examined and proven in the comparison with the quantum-wave-packet calculation results. comparisons with available quasiclassical trajectory results are made and discussed. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | product rotational polarization ; initiated bimolecular reactions ; chemical-reaction dynamics ; gas-phase ; ab-initio ; plus fo ; quantum ; ammonia ; atom ; a+bc |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000321435000004 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137520]  |
| 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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yao, Cui-Xia,Zhao, Guang-Jiu. Energy-dependent stereodynamics for the H(S-2)+NH(X-3(Sigma)over-bar)-> H-2(X-1 Sigma(+)(g))+N(S-4) reaction on the improved ZH potential energy surface[J]. canadian journal of chemistry-revue canadienne de chimie,2013,91(6):387-391. |
| APA | Yao, Cui-Xia,&Zhao, Guang-Jiu.(2013).Energy-dependent stereodynamics for the H(S-2)+NH(X-3(Sigma)over-bar)-> H-2(X-1 Sigma(+)(g))+N(S-4) reaction on the improved ZH potential energy surface.canadian journal of chemistry-revue canadienne de chimie,91(6),387-391. |
| MLA | Yao, Cui-Xia,et al."Energy-dependent stereodynamics for the H(S-2)+NH(X-3(Sigma)over-bar)-> H-2(X-1 Sigma(+)(g))+N(S-4) reaction on the improved ZH potential energy surface".canadian journal of chemistry-revue canadienne de chimie 91.6(2013):387-391. |
入库方式： OAI收割
来源：大连化学物理研究所
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