Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4)
文献类型：期刊论文
| 作者 | P. Lu ; X. Y. Kuang ; H. F. Li ; H. Q. Wang |
| 刊名 | International Journal of Quantum Chemistry
 |
| 出版日期 | 2011 |
| 卷号 | 111期号:15页码:4433-4442 |
| 关键词 | barrier height electronic structure method direct classical trajectory calculation MP2/cc-pVDZ BOMD initio classical trajectories abstraction reaction dynamics potential-energy surfaces hessian-based integrators born-oppenheimer surface photodissociation acetaldehyde excitation hydrogen |
| ISSN号 | 0020-7608 |
| 中文摘要 | The mechanism and dynamics of the H + CD(4) -> CD(3) + HD (I) and H + CH(4) -> CH(3) + 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 CD(3) (CH(3)) products. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 4433-4442, 2011 |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30562]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | P. Lu,X. Y. Kuang,H. F. Li,et al. Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4)[J]. International Journal of Quantum Chemistry,2011,111(15):4433-4442. |
| APA | P. Lu,X. Y. Kuang,H. F. Li,&H. Q. Wang.(2011).Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4).International Journal of Quantum Chemistry,111(15),4433-4442. |
| MLA | P. Lu,et al."Direct MP2 Molecular Dynamics Studies of H Atom Reaction with CD(4) and CH(4)".International Journal of Quantum Chemistry 111.15(2011):4433-4442. |
入库方式： OAI收割
来源：金属研究所
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