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题名: INITIAL ROTATIONAL QUANTUM STATE EXCITATION AND ISOTOPIC EFFECTS FOR THE O(D-1) plus HCl -> OH plus Cl (OCl plus H) REACTION
作者: Yang, Huan2;  Han, Ke-Li2;  Nanbu, Shinkoh3;  Balint-Kurti, Gabriel G.4;  Zhang, Hong1;  Smith, Sean C.1;  Hankel, Marlies1
关键词: Quantum reactive scattering ;  real wavepacket approach ;  OHCl ;  Boltzmann average ;  isotopic effects
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2009
DOI: 10.1142/S0219633609005209
卷: 8, 页:1003-1024
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: We present reaction probabilities, branching ratios and vibrational product quantum state distributions for the reaction O(D-1)+HCl -> OH+Cl (OCl+H), Boltzmann averaged over initial rotational quantum states at a temperature of 300 K and also for the deuterium isotopic variant. The quantum scattering dynamics are performed using the potential energy surfaces for all three contributing electronic states. Comparisons are presented with results computed using only the ground electronic state potential energy surface, with results computed using only the j = 0 initial rotational state and also with results obtained using an equal weighting for the lowest 10 rotational states. Inclusion of the higher initial rotational states significantly changes the form of the reaction probability as a function of collision energy, reducing the threshold for reaction on the 1A '' and 2A' excited electronic states. We found that the combined inclusion of higher initial rotational states and all three contributing electronic states is crucial for obtaining a branching ratio that is within the range and trend given by experiment from our J = 0 calculations. Isotopic effects range from tunnelling effects for the hydrogen variant and enhancement of reactivity for the production of OD on the excited electronic states.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  WAVE-PACKET CALCULATION ;  AB-INITIO ;  MECHANICAL CALCULATION ;  CLO+H REACTIONS ;  SCATTERING ;  ACCURATE ;  DISTRIBUTIONS ;  DEPENDENCE ;  WAVEPACKET
语种: 英语
WOS记录号: WOS:000276034100005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141601
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, Ctr Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Kyushu Univ, Res Inst Informat Technol, Higashi Ku, Fukuoka 8128581, Japan
4.Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

Recommended Citation:
Yang, Huan,Han, Ke-Li,Nanbu, Shinkoh,et al. INITIAL ROTATIONAL QUANTUM STATE EXCITATION AND ISOTOPIC EFFECTS FOR THE O(D-1) plus HCl -> OH plus Cl (OCl plus H) REACTION[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2009,8:1003-1024.
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