Direct ab initio dynamics studies of hydrogen abstraction reaction: F+CH3CN -> HF+CH2CN
文献类型：期刊论文
| 作者 | Pei, KM; Li, HY |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2004-05-14 |
| 卷号 | 676期号:1-3页码:105-108 |
| 关键词 | ab initio hydrogen abstraction reaction direct dynamics rate constant |
| 英文摘要 | the hydrogen abstraction reaction f + ch3cn --> hf + ch2cn has been studied by direct dynamics method. the potential energy surface information is obtained at the mp2/6-311 + g (d,p) level of theory. energies along the minimum energy path are improved by qcisd (t) calculations. the reaction thermal rate constants for the temperature range 200-2000 k are calculated by tst, tst/wigner, tst/zct and tst/sct methods. the results indicate that the energy barrier is thin and the tunnel effect is very important for the title reaction. good agreement with experimental value is found for the rate constant at 300 k. (c) 2004 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | ion composition measurements ; positive-ions ; stratosphere ; acetonitrile |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000221351100016 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139602]  |
| 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.Acad Sinica, Anhui Inst Opt & Fine Mech, Hefei 230031, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Pei, KM,Li, HY. Direct ab initio dynamics studies of hydrogen abstraction reaction: F+CH3CN -> HF+CH2CN[J]. journal of molecular structure-theochem,2004,676(1-3):105-108. |
| APA | Pei, KM,&Li, HY.(2004).Direct ab initio dynamics studies of hydrogen abstraction reaction: F+CH3CN -> HF+CH2CN.journal of molecular structure-theochem,676(1-3),105-108. |
| MLA | Pei, KM,et al."Direct ab initio dynamics studies of hydrogen abstraction reaction: F+CH3CN -> HF+CH2CN".journal of molecular structure-theochem 676.1-3(2004):105-108. |
入库方式： OAI收割
来源：大连化学物理研究所
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