The mechanism and kinetics of the HCO+HONO -> HCHO+NO2 reaction - A DFT study
文献类型：期刊论文
| 作者 | Sun, Xiaomin; Cai, Zhengting; Feng, Dachang; Bian, Wenshang; Qiao, Oinglan; Wang, Wenxing |
| 刊名 | canadian journal of chemistry-revue canadienne de chimie
 |
| 出版日期 | 2007-07-01 |
| 卷号 | 85期号:7-8页码:453-460 |
| 关键词 | density function theory reaction mechanism variational transition-state theory rate constant |
| 英文摘要 | the hydrogen-transfer reaction of hco + hno2 -> hcho + no2 has been studied using both the density function theory (dft) and high-level ab initio method. three complete reaction paths have been located for the transfer reaction. geometry optimization and frequency calculation have been performed at the b3lyp/6-311 ++g** level. qcisd(t) and g3b3 methods have been used to verify the single-point energy. on the basis of the ab initio data, the rate constants have been deduced over a temperature range of 300-3000 k using the transition-state theory and canonical variational transition-state theory with small-curvature tunneling effect. the calculated rate constants have been compared with the previous reported values. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | transition-state theory ; potential-energy surfaces ; ch2o+no2 reaction ; reaction-rates ; combustion ; constants |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000248572100001 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140516]  |
| 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.Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China 2.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China 4.Ludong Univ, Sch Chem & Mat sci, Yantai 264025, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Xiaomin,Cai, Zhengting,Feng, Dachang,et al. The mechanism and kinetics of the HCO+HONO -> HCHO+NO2 reaction - A DFT study[J]. canadian journal of chemistry-revue canadienne de chimie,2007,85(7-8):453-460. |
| APA | Sun, Xiaomin,Cai, Zhengting,Feng, Dachang,Bian, Wenshang,Qiao, Oinglan,&Wang, Wenxing.(2007).The mechanism and kinetics of the HCO+HONO -> HCHO+NO2 reaction - A DFT study.canadian journal of chemistry-revue canadienne de chimie,85(7-8),453-460. |
| MLA | Sun, Xiaomin,et al."The mechanism and kinetics of the HCO+HONO -> HCHO+NO2 reaction - A DFT study".canadian journal of chemistry-revue canadienne de chimie 85.7-8(2007):453-460. |
入库方式： OAI收割
来源：大连化学物理研究所
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