Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(P-3) + CH4 -> OH + CH3 Reaction: Contributions of Quantum Effects
文献类型：期刊论文
| 作者 | Li, Yongle1; Suleimanov, Yury V.2; Yang, Minghui3; Green, William H.2; Guo, Hua1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| 出版日期 | 2013-01-03 |
| 卷号 | 4期号:1页码:48-52 |
| 英文摘要 | The thermal rate constant of the O(P-3) + CH4 -> OH + CH3 reaction is investigated with ring polymer molecular dynamics on a full-dimensional potential energy surface. Good agreement with experimental and full-dimensional quantum multi-configuration time-dependent Hartree results between 300 and 1500 K was obtained. It is shown that quantum effects, for example, tunneling and zero-point energy, can be effectively and efficiently included in this path-integral based approach implemented with classical trajectories. Convergence with respect to the number of beads is rapid, suggesting wide applicability for other reactions involving polyatomic molecules. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| 关键词[WOS] | POTENTIAL-ENERGY SURFACE ; QUANTUM DYNAMICS ; TRANSITION-STATE ; STATISTICAL-MECHANICS ; BIMOLECULAR REACTIONS ; MODEL |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000313142000006 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/975]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA 2.MIT, Dept Chem Engn, Cambridge, MA 02139 USA 3.Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance,Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Yongle,Suleimanov, Yury V.,Yang, Minghui,et al. Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(P-3) + CH4 -> OH + CH3 Reaction: Contributions of Quantum Effects[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2013,4(1):48-52. |
| APA | Li, Yongle,Suleimanov, Yury V.,Yang, Minghui,Green, William H.,&Guo, Hua.(2013).Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(P-3) + CH4 -> OH + CH3 Reaction: Contributions of Quantum Effects.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,4(1),48-52. |
| MLA | Li, Yongle,et al."Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(P-3) + CH4 -> OH + CH3 Reaction: Contributions of Quantum Effects".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 4.1(2013):48-52. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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