Theoretical studies on the reactions of formaldehyde with OH and OH-
文献类型：期刊论文
| 作者 | Zhao, Yuchao; Wang, Bingxing; Li, Haiyang; Wang, Li |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2007-09-30 |
| 卷号 | 818期号:1-3页码:155-161 |
| 关键词 | formaldehyde hydroxyl hydrogen abstraction H-2 molecule elimination |
| 产权排序 | 1;1 |
| 通讯作者 | 王利 |
| 英文摘要 | the titled reactions are theoretically studied at nip4 (sdtq) level with 6-311 ++g(3df,3pd) basis set. all the possible reaction channels are considered for the first time. the most favorable reaction path in h2co + oh is the channel of producing h2o, which is exo-thermic by -32.02 kcal/mol, in well agreement with reported experimental result. for h2co + oh-, the most favorable reaction channel is for h-2 molecule formation through several paths. the reaction channels for producing h-2 molecule in the titled systems are proposed for the first time. h atom formation in h2co + oh and hydrogen symmetric transition in h2co + oh is also evaluated at higher theory level than literatures. (c) 2007 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] | hydrogen-atom abstraction ; gas-phase ; nucleophilic-addition ; perturbation-theory ; flash-photolysis ; rate-constant ; mechanism ; energy ; h3o ; photooxidation |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000249706700020 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/99201]  |
| 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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Yuchao,Wang, Bingxing,Li, Haiyang,et al. Theoretical studies on the reactions of formaldehyde with OH and OH-[J]. journal of molecular structure-theochem,2007,818(1-3):155-161. |
| APA | Zhao, Yuchao,Wang, Bingxing,Li, Haiyang,&Wang, Li.(2007).Theoretical studies on the reactions of formaldehyde with OH and OH-.journal of molecular structure-theochem,818(1-3),155-161. |
| MLA | Zhao, Yuchao,et al."Theoretical studies on the reactions of formaldehyde with OH and OH-".journal of molecular structure-theochem 818.1-3(2007):155-161. |
入库方式： OAI收割
来源：大连化学物理研究所
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