| 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 Author | Kuang, Xiao-Yu(scukxy@163.com) |
| 2011-12-01 | |
| Source Publication | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| ISSN | 0020-7608 |
| Volume | 111Issue:15Pages:4433-4442 |
| Abstract | The 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 |
| Keyword | barrier height electronic structure method direct classical trajectory calculation MP2/cc-pVDZ BOMD |
| Funding Organization | Education Ministry of China ; National Natural science Foundation of China |
| DOI | 10.1002/qua.22997 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Education Ministry of China[20050610011] ; National Natural science Foundation of China[10774103] |
| WOS Research Area | Chemistry ; Mathematics ; Physics |
| WOS Subject | Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000295373500042 |
| Publisher | WILEY-BLACKWELL |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/105435 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Kuang, Xiao-Yu |
| Affiliation | 1.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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