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INITIAL ROTATIONAL QUANTUM STATE EXCITATION AND ISOTOPIC EFFECTS FOR THE O(D-1) plus HCl -> OH plus Cl (OCl plus H) REACTION
Yang, Huan2; Han, Ke-Li2; Nanbu, Shinkoh3; Balint-Kurti, Gabriel G.4; Zhang, Hong1; Smith, Sean C.1; Hankel, Marlies1
KeywordQuantum Reactive Scattering Real Wavepacket Approach Ohcl Boltzmann Average Isotopic Effects
Source PublicationJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2009
DOI10.1142/S0219633609005209
Volume8Pages:1003-1024
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPOTENTIAL-ENERGY SURFACE ; WAVE-PACKET CALCULATION ; AB-INITIO ; MECHANICAL CALCULATION ; CLO+H REACTIONS ; SCATTERING ; ACCURATE ; DISTRIBUTIONS ; DEPENDENCE ; WAVEPACKET
AbstractWe 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.
Language英语
WOS IDWOS:000276034100005
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141601
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Yang, Huan.,Han, Ke-Li.,Nanbu, Shinkoh.,Balint-Kurti, Gabriel G..,Zhang, Hong.,...&Hankel, Marlies.(2009).INITIAL ROTATIONAL QUANTUM STATE EXCITATION AND ISOTOPIC EFFECTS FOR THE O(D-1) plus HCl -> OH plus Cl (OCl plus H) REACTION.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,8,1003-1024.
MLA Yang, Huan,et al."INITIAL ROTATIONAL QUANTUM STATE EXCITATION AND ISOTOPIC EFFECTS FOR THE O(D-1) plus HCl -> OH plus Cl (OCl plus H) REACTION".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 8(2009):1003-1024.
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