| Mechanism for OH-Initiated Oxidation of n-Octane in the Presence of O-2 and NO: A DFT Study | |
| Zhao Yan ; Wang Hui ; Sun Xiaomin ; Zhang Qingzhu ; Wang Wenxing | |
| 2010-10-12 ; 2010-10-12 | |
| 关键词 | n-octane OH radical reaction mechanism atmospheric oxidation ALKYL NITRATE FORMATION PHOTO-OXIDATION ATMOSPHERIC CONDITIONS AIR PHOTOOXIDATIONS ORGANIC AEROSOLS BASIS-SETS RADICALS ALKANES ALKOXY CHEMISTRY Chemistry, Multidisciplinary |
| 中文摘要 | Density functional theory was used to study the mechanism for the OH-initiated atmospheric oxidation of n-octane in the presence of O-2 and NO. The geometries and frequencies of the reactants, transition states, intermediates, and products were calculated at the B3LYP/6-31G(d) level and single-point energy calculations were carried Out with a large basis set, 6-311+G(3df, 2p). All of the possible product channels have been studied, but only the main ones are reported. The main products obtained are hydroxynitrates and hydroxycarbonyls, which have relative low vapor pressure and are inclined to form secondary organic aerosol. The theoretical results were compared with the available experimental observations. |
| 语种 | 英语 ; 英语 |
| 出版者 | WILEY-V C H VERLAG GMBH ; WEINHEIM ; PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY |
| 内容类型 | 期刊论文 |
| 源URL | [http://hdl.handle.net/123456789/79716]  |
| 专题 | 清华大学 |
| 推荐引用方式 GB/T 7714 | Zhao Yan,Wang Hui,Sun Xiaomin,et al. Mechanism for OH-Initiated Oxidation of n-Octane in the Presence of O-2 and NO: A DFT Study[J],2010, 2010. |
| APA | Zhao Yan,Wang Hui,Sun Xiaomin,Zhang Qingzhu,&Wang Wenxing.(2010).Mechanism for OH-Initiated Oxidation of n-Octane in the Presence of O-2 and NO: A DFT Study.. |
| MLA | Zhao Yan,et al."Mechanism for OH-Initiated Oxidation of n-Octane in the Presence of O-2 and NO: A DFT Study".(2010). |
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