Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D-2 reaction
文献类型：期刊论文
| 作者 | Chu, Tian-Shu; Han, Ke-Li; Hankel, Marlies; Balint-Kurti, Gabriel G. |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2007-06-07 |
| 卷号 | 126期号:21 |
| 英文摘要 | the quantum wavepacket parallel computational code diffrealwave is used to calculate state-to-state integral and differential cross sections for the title reaction on the bkmp2 surface in the total energy range of 0.4-1.2 ev with d-2 initially in its ground vibrational-rotational state. the role of coriolis couplings in the state-to-state quantum calculations is examined in detail. comparison of the results from calculations including the full coriolis coupling and those using the centrifugal sudden approximation demonstrates that both the energy dependence and the angular dependence of the calculated cross sections are extremely sensitive to the coriolis coupling, thus emphasizing the importance of including it correctly in an accurate state-to-state calculation. (c) 2007 american institute of physics. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | quantum-mechanical calculation ; collision-energy-dependence ; simplest chemical-reaction ; ho2 bound-states ; wave-packet ; rotational distributions ; exchange-reaction ; reaction dynamics ; scattering ; resonances |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000247106600013 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140531]  |
| 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.Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China 3.Univ Queensland, Australian Inst Bioengn & Nanotechnol, St Lucia, Qld 4072, Australia 4.Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England |
| 推荐引用方式 GB/T 7714 | Chu, Tian-Shu,Han, Ke-Li,Hankel, Marlies,et al. Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D-2 reaction[J]. journal of chemical physics,2007,126(21). |
| APA | Chu, Tian-Shu,Han, Ke-Li,Hankel, Marlies,&Balint-Kurti, Gabriel G..(2007).Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D-2 reaction.journal of chemical physics,126(21). |
| MLA | Chu, Tian-Shu,et al."Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D-2 reaction".journal of chemical physics 126.21(2007). |
入库方式： OAI收割
来源：大连化学物理研究所
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