Quantum dynamical study of the O((1)D) plus HCl reaction employing three electronic state potential energy surfaces
文献类型：期刊论文
| 作者 | Yang, Huan1; Han, Ke-Li1; Nanbu, Shinkoh2; Nakamura, Hiroki3; Balint-Kurti, Gabriel G.4; Zhang, Hong5; Smith, Sean C.5; Hankel, Marlies5 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2008-01-07 |
| 卷号 | 128期号:1 |
| 英文摘要 | quantum dynamical calculations are reported for the title reaction, for both product arrangement channels and using potential energy surfaces corresponding to the three electronic states, 1 (1)a('), 2 (1)a('), and 1 (1)a('), which correlate with both reactants and products. the calculations have been performed for j=0 using the time-dependent real wavepacket approach by gray and balint-kurti [j. chem. phys. 108, 950 (1998)]. reaction probabilities for both product arrangement channels on all three potential energy surfaces are presented for total energies between 0.1 and 1.1 ev. product vibrational state distributions at two total energies, 0.522 and 0.722 ev, are also presented for both channels and all three electronic states. product rotational quantum state distributions are presented for both product arrangement channels and all three electronic states for the first six product vibrational states. (c) 2008 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] | wave-packet calculation ; ab-initio ; mechanical calculation ; branching ratios ; scattering ; accurate ; distributions ; wavepacket ; spectrum ; o((1)d) |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000252193700020 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141063]  |
| 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.Kyushu Univ, Res Inst Informat Technol, Higashi Ku, Fukuoka 8128581, Japan 3.Inst Mol Sci, Okazaki, Aichi 4448585, Japan 4.Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England 5.Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia |
| 推荐引用方式 GB/T 7714 | Yang, Huan,Han, Ke-Li,Nanbu, Shinkoh,et al. Quantum dynamical study of the O((1)D) plus HCl reaction employing three electronic state potential energy surfaces[J]. journal of chemical physics,2008,128(1). |
| APA | Yang, Huan.,Han, Ke-Li.,Nanbu, Shinkoh.,Nakamura, Hiroki.,Balint-Kurti, Gabriel G..,...&Hankel, Marlies.(2008).Quantum dynamical study of the O((1)D) plus HCl reaction employing three electronic state potential energy surfaces.journal of chemical physics,128(1). |
| MLA | Yang, Huan,et al."Quantum dynamical study of the O((1)D) plus HCl reaction employing three electronic state potential energy surfaces".journal of chemical physics 128.1(2008). |
入库方式： OAI收割
来源：大连化学物理研究所
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