A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration
文献类型：期刊论文
| 作者 | Wang, Yan1,2; Li, Jun3; Guo, Hua3; Yang, Minghui1 |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2014-08-24 |
| 卷号 | 133期号:10 |
| 关键词 | Quantum dynamics H + CH4 H + SiH4 Normal mode Local mode |
| 英文摘要 | While molecular vibration of CH4 is well described by the normal-mode paradigm, the local mode picture is more suitable for understanding the SiH4 stretching vibrational motion. To compare the roles of the two types of molecular vibration in reaction dynamics, the H + CH4 -> H-2 + CH3 and H + SiH4 -> H-2 + SiH3 reactions have been investigated using an eight-dimensional (8D) quantum dynamics method in which the nonreacting XH3 (X = C, Si) group keeps its C-3v symmetry in the reaction. The reaction probabilities, integral cross sections and thermal rate constants in the temperature range of 200-2,000 K were calculated for both reactions. Strong mode specificity was found in both reactions, and the differences were rationalized by the vibrational characteristics of the CH4 and SiH4 reactants. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | POTENTIAL-ENERGY SURFACE ; HYDROGEN ABSTRACTION REACTION ; STRETCHING OVERTONE BANDS ; THERMAL RATE CONSTANTS ; REDUCED-DIMENSIONALITY ; REACTION DYNAMICS ; H+CH4 REACTION ; REACTION-PATH ; POLYATOMIC-MOLECULES ; QUANTUM SCATTERING |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000341093200001 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1365]  |
| 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.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 2.Hubei Univ Nationalities, Sch Chem & Environm Engn, Enshi 445000, Peoples R China 3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA |
| 推荐引用方式 GB/T 7714 | Wang, Yan,Li, Jun,Guo, Hua,et al. A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration[J]. THEORETICAL CHEMISTRY ACCOUNTS,2014,133(10). |
| APA | Wang, Yan,Li, Jun,Guo, Hua,&Yang, Minghui.(2014).A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration.THEORETICAL CHEMISTRY ACCOUNTS,133(10). |
| MLA | Wang, Yan,et al."A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration".THEORETICAL CHEMISTRY ACCOUNTS 133.10(2014). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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