Theoretical studies on the dynamics of the fluorine atom reaction with trans-1,3-butadiene
文献类型：期刊论文
| 作者 | Hui Song; Xiu-yan Wang; Xue-ming Yang |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2006-08-27 |
| 卷号 | 19期号:4页码:281-285 |
| 关键词 | reaction dynamics fluorine atom reaction mechanism |
| 英文摘要 | theoretical studies of f atom reaction with trans-1,3-butadiene were carried out at the ccsd(t)/6-311g(d,p)/b3lyp/6-311g(d,p) levels. energies and structures for all reactants, products and transition states were determined. two reaction pathways involving the formation of the complexes ch2chchfch2 and ch2chchch2f were found in this reaction. theoretical results suggest that the h atom channel observed in previous crossed beam experiment occurs likely via these two long-lived complex formation pathways. for the complex ch2chchfch2 pathway, another reaction channel (c2h3+c2h3f) is also accessible. relative importance of the c2h3+c2h3f channel versus the h formation channel via the same reaction pathway has also been estimated, suggesting that it would be difficult to observe the c2h3+c2h3f channel in a crossed molecular beam experiment. theoretical analysis also shows that the hf formation proceeds via direct abstraction mechanisms, though it is likely a minor process in this reaction. |
| 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] | density-functional thermochemistry ; transition-state theory ; crossed molecular-beam ; 193 nm ; f&c2h4 ; exchange ; polyenes ; spectra ; h&c2h4 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000240385700001 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140303]  |
| 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 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hui Song,Xiu-yan Wang,Xue-ming Yang. Theoretical studies on the dynamics of the fluorine atom reaction with trans-1,3-butadiene[J]. chinese journal of chemical physics,2006,19(4):281-285. |
| APA | Hui Song,Xiu-yan Wang,&Xue-ming Yang.(2006).Theoretical studies on the dynamics of the fluorine atom reaction with trans-1,3-butadiene.chinese journal of chemical physics,19(4),281-285. |
| MLA | Hui Song,et al."Theoretical studies on the dynamics of the fluorine atom reaction with trans-1,3-butadiene".chinese journal of chemical physics 19.4(2006):281-285. |
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。