A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction
文献类型：期刊论文
| 作者 | Chu, Tianshu1,2; Han, Keli1; Espinosa-Garcia, Joaquin3 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2009-12-28 |
| 卷号 | 131期号:24 |
| 关键词 | angular momentum atom-molecule reactions fluorine ground states organic compounds potential energy surfaces reaction kinetics theory reaction rate constants resonant states rotational-vibrational states |
| 英文摘要 | by applying the semirigid vibrating rotor target (svrt) model to the title reaction, five-dimensional wave packet quantum dynamics calculations have been carried out on the new potential energy surface pes-2006 [espinosa-garcia , j. phys. chem. a 111, 2761 (2007)]. the reaction probabilities have been calculated for total angular momentum j up to 105 to obtain the converged integral cross sections over a collision energy range of 0.01-0.345 ev. with the polyatomic system initially in its ground rovibrational state vertical bar 000 >>, no obvious resonance signature has been observed in the integral cross sections although it appears in the reaction probabilities for j <= 40. however, when the umbrella mode of the collision system is initially excited to nu(alpha 0)=1 level, vertical bar 001 >> state, there is resonance signature in both the reaction probabilities with j <= 55 and the integral cross sections. in addition, rate constants are calculated by boltzmann averaging of the vertical bar 000 >> integral cross sections over collision energy and compared with both the previous kinetic calculations and the experimental measurements. a reasonable agreement has been achieved over the investigated temperature range of 180-400 k. |
| 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] | potential-energy surface ; rotor target model ; hydrogen abstraction reaction ; polyatomic reaction ; h+ch4 reaction ; f+ch4 reaction ; wave-packet ; kinetics ; excitation ; resonance |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000273217000027 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141284]  |
| 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, Dalian 116023, Peoples R China 2.Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China 3.Univ Extremadura, Dept Quim Fis, E-06071 Badajoz, Spain |
| 推荐引用方式 GB/T 7714 | Chu, Tianshu,Han, Keli,Espinosa-Garcia, Joaquin. A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction[J]. journal of chemical physics,2009,131(24). |
| APA | Chu, Tianshu,Han, Keli,&Espinosa-Garcia, Joaquin.(2009).A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction.journal of chemical physics,131(24). |
| MLA | Chu, Tianshu,et al."A five-dimensional quantum dynamics study of the F(P-2)+CH4 reaction".journal of chemical physics 131.24(2009). |
入库方式： OAI收割
来源：大连化学物理研究所
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