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Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD4 and CH4
Lu, Peng1; Kuang, Xiao-Yu1,2; Li, Hui-Fang1; Wang, Huai-Qian1
Corresponding AuthorKuang, Xiao-Yu(scukxy@163.com)
2011-12-01
Source PublicationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN0020-7608
Volume111Issue:15Pages:4433-4442
AbstractThe mechanism and dynamics of the H + CD4 -> CD3 + HD (I) and H + CH4 -> CH3 + H-2 (II) reactions have been investigated by electronic structure methods. The minimum-energy path and vibrational frequencies along the intrinsic reaction coordinate are calculated at MP2/cc-pVDZ level. Energy distributions of the products are also obtained by the direct classical trajectory calculations at the MP2/cc-pVDZ level. It is found that most of the available energy appears as product translational energy, and very little of the available energy is partitioned into internal excitation of the HD (H-2) product for reaction I (II), which is in agreement with the experimental evidence. The results indicate that the experimental results could be reproduced by the direct MP2 molecular dynamics calculations. The rotational state distributions of the products show the HD (H-2) products are formed with lower rotational quantum numbers than the CD3 (CH3) products. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 4433-4442, 2011
Keywordbarrier height electronic structure method direct classical trajectory calculation MP2/cc-pVDZ BOMD
Funding OrganizationEducation Ministry of China ; National Natural science Foundation of China
DOI10.1002/qua.22997
Indexed BySCI
Language英语
Funding ProjectEducation Ministry of China[20050610011] ; National Natural science Foundation of China[10774103]
WOS Research AreaChemistry ; Mathematics ; Physics
WOS SubjectChemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000295373500042
PublisherWILEY-BLACKWELL
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/105435
Collection中国科学院金属研究所
Corresponding AuthorKuang, Xiao-Yu
Affiliation1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Lu, Peng,Kuang, Xiao-Yu,Li, Hui-Fang,et al. Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD4 and CH4[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2011,111(15):4433-4442.
APA Lu, Peng,Kuang, Xiao-Yu,Li, Hui-Fang,&Wang, Huai-Qian.(2011).Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD4 and CH4.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,111(15),4433-4442.
MLA Lu, Peng,et al."Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD4 and CH4".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 111.15(2011):4433-4442.
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