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题名: Quantum dynamical study of the O((1)D) plus HCl reaction employing three electronic state potential energy surfaces
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
发表日期: 2008-01-07
DOI: 10.1063/1.2813414
卷: 128, 期:1
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
关键词[WOS]: WAVE-PACKET CALCULATION ;  AB-INITIO ;  MECHANICAL CALCULATION ;  BRANCHING RATIOS ;  SCATTERING ;  ACCURATE ;  DISTRIBUTIONS ;  WAVEPACKET ;  SPECTRUM ;  O((1)D)
语种: 英语
WOS记录号: WOS:000252193700020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141063
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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).
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