Theoretical study of the stereodynamics of the reaction Cl+C3H8 -> C3H7+HCl
文献类型：期刊论文
| 作者 | Liu, YF; Meng, HY; Han, KL |
| 刊名 | chemical physics
 |
| 出版日期 | 2005-03-14 |
| 卷号 | 309期号:2-3页码:223-230 |
| 关键词 | quasiclassical trajectory vector correlations hydrogen abstraction propane |
| 英文摘要 | the product rotational polarization of the reaction cl + c3h8 --> c3h7 + hcl is calculated via the quasiclassical trajectory method based on extended london-eyring-polanyi-sato potential energy surface (pes) at collision energies of 6.0, 7.4, and 8.0 kcal/mol. compared the dynamics of cl substituting the primary and secondary hydrogen of c3h8, four polarization dependent generalized differential cross-sections (2pi/sigma)(dsigma(00)/domega(t)), (2pi/sigma)(dsigma(20)/domega(t)), (2pi/sigma)(dsigma(22+)/domega(t)) and (2pi/sigma)(dsigma(21-)/domega(t)) have been presented in the center of mass frame, respectively. the distribution of dihedral angle p(phi(r)), the distribution of angle between k and j', p(theta(r)), and the angular distribution of product rotational vectors in the form of polar plots in theta(r) and phi(r) are calculated as well. the different character of the abstraction of primary vs. secondary hydrogen atoms from c3h8 may be ascribed to that the different pess and substituent site. the calculated results are in agreement with the experimental data. (c) 2004 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | product rotational polarization ; initiated bimolecular reactions ; transition-state region ; chemical-dynamics ; saturated-hydrocarbons ; chlorine atoms ; distributions ; alignment ; location ; propane |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000226934700016 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139849]  |
| 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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China 3.Henan Normal Univ, Dept Phys, Xinxiang 453002, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, YF,Meng, HY,Han, KL. Theoretical study of the stereodynamics of the reaction Cl+C3H8 -> C3H7+HCl[J]. chemical physics,2005,309(2-3):223-230. |
| APA | Liu, YF,Meng, HY,&Han, KL.(2005).Theoretical study of the stereodynamics of the reaction Cl+C3H8 -> C3H7+HCl.chemical physics,309(2-3),223-230. |
| MLA | Liu, YF,et al."Theoretical study of the stereodynamics of the reaction Cl+C3H8 -> C3H7+HCl".chemical physics 309.2-3(2005):223-230. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。