An eight-dimensional quantum mechanical Hamiltonian for X+YCZ(3) system and its applications to H+CH4 reaction
文献类型：期刊论文
| 作者 | Liu, Rui; Xiong, Hongwei; Yang, Minghui |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2012-11-07 |
| 卷号 | 137期号:17 |
| 关键词 | atom-molecule reactions excited states heat of reaction hydrogen neutral atoms organic compounds potential energy surfaces quantum chemistry reaction rate constants vibrational states |
| 英文摘要 | An eight-dimensional quantum mechanical Hamiltonian has been proposed based on Palma and Clary's model in which the non-reacting CZ(3) group keeps a C-3v symmetry in the X + YCZ(3) <-> XY + CZ(3) reaction J. Palma and D. C. Clary [J. Chem. Phys. 112, 1859 (2000)]. By transforming the original Cartesian coordinate system (x, s) into a scaled polar coordinate system (q, gamma), the vibrational Hamiltonian of CZ(3) group is expressed in a simple form with a clear physical picture. This Hamiltonian is used to investigate the H + CH4 -> H-2 + CH3 reaction on the Jordan-Gilbert potential energy surface. The total reaction probabilities are calculated for the initial ground state, and umbrella, bending, symmetric, and asymmetric stretching excited states of CH4 with total angular momentum J = 0. The integral cross sections for the reaction are also studied for these initial vibrational states with a centrifugal-sudden approximation. The total integral cross sections for the asymmetric stretching vibrational excited state are in good agreement with the experimental observations. The results also showed the difference of dynamical behavior between reactions from symmetric and asymmetric stretching excited states. The thermal rate constants are calculated for the temperature range T = 250-2000 K and compared with the experimental and other theoretical results. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4764358] |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | RATE CONSTANTS ; REACTION PROBABILITIES ; 1ST-PRINCIPLES THEORY ; 6 DIMENSIONS ; DYNAMICS ; SCATTERING ; CH4 ; DISSOCIATION ; CH3+H-2 ; METHANE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000310854000016 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1628]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | Chinese Acad Sci, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Rui,Xiong, Hongwei,Yang, Minghui. An eight-dimensional quantum mechanical Hamiltonian for X+YCZ(3) system and its applications to H+CH4 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2012,137(17). |
| APA | Liu, Rui,Xiong, Hongwei,&Yang, Minghui.(2012).An eight-dimensional quantum mechanical Hamiltonian for X+YCZ(3) system and its applications to H+CH4 reaction.JOURNAL OF CHEMICAL PHYSICS,137(17). |
| MLA | Liu, Rui,et al."An eight-dimensional quantum mechanical Hamiltonian for X+YCZ(3) system and its applications to H+CH4 reaction".JOURNAL OF CHEMICAL PHYSICS 137.17(2012). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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