A transition state wave packet study of the H+CH4 reaction
文献类型：期刊论文
| 作者 | Zhang, Liling2,3; Lu, Yunpeng2,3; Lee, Soo-Y.2,3; Zhang, Dong H.1 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2007-12-21 |
| 卷号 | 127期号:23 |
| 英文摘要 | transition state wave packet calculations have been carried out to obtain the thermal rate constants for the h+ch4 reaction on the jordan-gilbert potential energy surface. the eight-dimensional model for the x+ycz(3) type of reaction was employed by restricting the nonreacting cz(3) group under a c-3v symmetry. we calculated the cumulative reaction probability for the total angular momentum j=0, from which the thermal rate constants were obtained for the temperature range between 250 and 500 k by employing the j-k shifting approximation. it is found that the eight-dimensional rate constants agree very well with the seven dimensional ones, in which the ch bond length in the nonreacting ch3 group is fixed, suggesting that the additional mode for the symmetry stretching in ch3 group does not have any important effect on the reaction within the temperature range considered here. the present transition state wave packet results agree well with rate constants obtained from the previous seven dimensional initial state selected wave packet study, indicating the consistence of the treatments involved in these two studies. on the other hand, it is found that the energy threshold for the cumulative reaction probability for j=0 from the present study is higher than that from the full dimensional multiconfiguration time-dependent hartree study by about 0.06 ev, resulting in severe discrepancy between the present rate constants and the multiconfiguration time-dependent hartree results. (c) 2007 american institute of physics. |
| 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] | rotor target model ; cumulative reaction probability ; reduced dimensionality ; rate constants ; abstraction reaction ; quantum scattering ; reaction dynamics ; h-2+oh reaction ; atom |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000251908500021 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140583]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Natl Univ Singapore, Dept Chem, Singapore 119260, Singapore 3.Nanyang Technol Univ, Sch Phys & Mat Sci, Div Chem & Biol Chem, Singapore 637616, Singapore 4.Nanyang Technol Univ, Sch Phys & Mat Sci, Div Chem & Biol Chem, Singapore 637616, Singapore |
| 推荐引用方式 GB/T 7714 | Zhang, Liling,Lu, Yunpeng,Lee, Soo-Y.,et al. A transition state wave packet study of the H+CH4 reaction[J]. journal of chemical physics,2007,127(23). |
| APA | Zhang, Liling,Lu, Yunpeng,Lee, Soo-Y.,&Zhang, Dong H..(2007).A transition state wave packet study of the H+CH4 reaction.journal of chemical physics,127(23). |
| MLA | Zhang, Liling,et al."A transition state wave packet study of the H+CH4 reaction".journal of chemical physics 127.23(2007). |
入库方式： OAI收割
来源：大连化学物理研究所
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