Ab initio study of radical-molecule reaction: F+CH2CHCH3
文献类型：期刊论文
| 作者 | Ling Wang; Xiu-yan Wang; Xue-ming Yang |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2006-10-27 |
| 卷号 | 19期号:5页码:386-390 |
| 关键词 | F propene complex-formation mechanism abstraction mechanism barrier height |
| 英文摘要 | the radical-molecule reaction f+propene (ch2chch3) was studied in detail by using the becke's three parameter lee-yang-parr-b3lyp/6-311g(d,p) and coupled cluster with single, double, and triple excitations-ccsd(t)/6-311+g(2d,2p). it is shown that f+propene reaction mainly occurs through complex-formation mechanism: f attacks the double bond of propene leading to the formation of complex 1 and complex 2. as the two radical complexes are metastable, they can quickly dissociate to h+c3h5f, ch3+c2h3f and hf+c3h5. based on the ab initio calculations, the ch3+c2h3f is the main channel, and the h elimination and hf forming channels also provide some contribution to products. the calculated values are in good agreement with the recently reported experimental results. |
| 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 ; nonequilibrium plasma ; gaseous dielectrics ; chemical-processes ; kinetic-analysis ; dynamics ; density ; microelectronics ; decomposition ; model |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000242001700003 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140381]  |
| 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 | Ling Wang,Xiu-yan Wang,Xue-ming Yang. Ab initio study of radical-molecule reaction: F+CH2CHCH3[J]. chinese journal of chemical physics,2006,19(5):386-390. |
| APA | Ling Wang,Xiu-yan Wang,&Xue-ming Yang.(2006).Ab initio study of radical-molecule reaction: F+CH2CHCH3.chinese journal of chemical physics,19(5),386-390. |
| MLA | Ling Wang,et al."Ab initio study of radical-molecule reaction: F+CH2CHCH3".chinese journal of chemical physics 19.5(2006):386-390. |
入库方式： OAI收割
来源：大连化学物理研究所
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