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题名: Quantum mechanical calculation of energy dependence of OCl/OH product branching ratio and product quantum state distributions for the O(D-1) plus HCl reaction on all three contributing electronic state potential energy surfaces
作者: Yang, Huan2;  Han, Ke-Li2;  Nanbu, Shinkoh3;  Nakamura, Hiroki4;  Balint-Kurti, Gabriel G.5;  Zhang, Hong1;  Smith, Sean C.2;  Hankel, Marlies1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2008-08-28
DOI: 10.1021/jp803673y
卷: 112, 期:34, 页:7947-7960
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: OCl/OH product branching ratios are calculated as a function of total energy for the 0(D-1) + HCl reaction using quantum wavepacket methods. The calculations take account of reaction on all the three electronic state potential energy surfaces which correlate with both reactants and products. Our results show that reaction on the excited electronic state surfaces has a large effect on the branching ratio at higher energies and that these surfaces must therefore be fully taken into account. The calculations use the potential energy surfaces of Nanbu and co-workers. Product vibrational and rotational quantum state distributions are also calculated as a function of energy for both product channels. Inclusion of the excited electronic state potential energy surfaces improves the agreement of the predicted product vibrational quantum state distributions with experiment for the OH product channel. For OCl agreement between theory and experiment is retained for the vibrational quantum state distributions when the excited electronic state potential energy surfaces are included in the analysis. For the rotational state distributions good agreement between theory and experiment is maintained for energies at which experimental results are available. At higher energies, above 0.7 eV of total energy, the OCl rotational state distributions predicted using all three electronic state potential energy Surfaces shift to markedly smaller rotational quantum numbers.
关键词[WOS]: WAVE-PACKET CALCULATION ;  AB-INITIO ;  SCATTERING ;  ACCURATE ;  DYNAMICS ;  O(1D2) ;  WAVEPACKET ;  RADICALS ;  SPECTRUM ;  O((1)D)
语种: 英语
WOS记录号: WOS:000258633300025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141221
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.Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Kyushu Univ, Res Inst Informat Technol, Higashi Ku, Fukuoka 8128581, Japan
4.Natl Inst Nat Sci, Inst Mol Sci, Okazaki, Aichi 4448585, Japan
5.Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

Recommended Citation:
Yang, Huan,Han, Ke-Li,Nanbu, Shinkoh,et al. Quantum mechanical calculation of energy dependence of OCl/OH product branching ratio and product quantum state distributions for the O(D-1) plus HCl reaction on all three contributing electronic state potential energy surfaces[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2008,112(34):7947-7960.
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