The semirigid vibrating rotor target model for atom-polyatom reaction: Application to F+CH2D2 -> CH2D/CHD2+DF/HF
文献类型：期刊论文
| 作者 | Yao, L; Han, KL; Song, HS; Zhang, JZH |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2004-06-01 |
| 卷号 | 17期号:3页码:339-345 |
| 关键词 | SVRT model TDWP method cross-section rate constant MJ1 PES |
| 英文摘要 | the semirigid vibrating rotor target (svrt) model is applied for the reaction f + ch2d2-->ch2d/chd2 + df/hf. the time-dependent wave packet approach is also used in the calculation. reaction probabilities, cross-sections, and rate constants are calculated for the title reaction from the ground state of the reagent on the modified j1 ( mj1) potential energy surface (pes) for both channels. numerical calculation shows the oscillatory structures in the energy dependence of the calculated reaction probability. those structures are generally associated with broad dynamical resonances. they are smooth in the energy dependence of integral cross-sections due to summation over partial waves. the calculated rate constants are in good agreement with the experimental measurement. |
| 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] | fluorine-atoms ; energy disposal ; scattering ; dynamics ; distributions ; abstraction ; kinetics ; rates ; cf3h |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000222521100019 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139329]  |
| 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 Computat Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.NYU, Dept Chem, New York, NY 10003 USA 4.Dalian Univ Technol, Dept Phys, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yao, L,Han, KL,Song, HS,et al. The semirigid vibrating rotor target model for atom-polyatom reaction: Application to F+CH2D2 -> CH2D/CHD2+DF/HF[J]. chinese journal of chemical physics,2004,17(3):339-345. |
| APA | Yao, L,Han, KL,Song, HS,&Zhang, JZH.(2004).The semirigid vibrating rotor target model for atom-polyatom reaction: Application to F+CH2D2 -> CH2D/CHD2+DF/HF.chinese journal of chemical physics,17(3),339-345. |
| MLA | Yao, L,et al."The semirigid vibrating rotor target model for atom-polyatom reaction: Application to F+CH2D2 -> CH2D/CHD2+DF/HF".chinese journal of chemical physics 17.3(2004):339-345. |
入库方式： OAI收割
来源：大连化学物理研究所
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