Direct ab initio dynamics studies of hydrogen abstraction reaction: Cl+CH3CN -> HCl+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 | 2004-05-31 |
| 卷号 | 677期号:1-3页码:67-71 |
| 关键词 | ab initio calculations hydrogen abstraction reaction direct dynamic methods |
| 英文摘要 | the hydrogen abstraction reaction c1 + ch3cn --> hcl + ch2cn has been studied by direct dynamics method. the potential energy surface information has been obtained at the mp2/6-311 g(d,p) level of theory and the energies along the minimum energy path are improved by qcisd (t)/6-311 + g (d,p) calculations. the kinetic calculations of the reaction have been explored using the transition state theory (tst) methods with no tunneling, zero-curvature tunneling, and small-curvature tunneling (sct) corrections over the temperature range of 200-2000 k. at the 298 k, the calculated tst/sct rate constant is in excellent agreement with the experimental value. (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 ; acetonitrile ; stratosphere |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000221420900011 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139472]  |
| 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, Anhui Inst Opt & Fine Mech, Lab Expt Spect, 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: Cl+CH3CN -> HCl+CH2CN[J]. journal of molecular structure-theochem,2004,677(1-3):67-71. |
| APA | Pei, KM,&Li, HY.(2004).Direct ab initio dynamics studies of hydrogen abstraction reaction: Cl+CH3CN -> HCl+CH2CN.journal of molecular structure-theochem,677(1-3),67-71. |
| MLA | Pei, KM,et al."Direct ab initio dynamics studies of hydrogen abstraction reaction: Cl+CH3CN -> HCl+CH2CN".journal of molecular structure-theochem 677.1-3(2004):67-71. |
入库方式： OAI收割
来源：大连化学物理研究所
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