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 |
| ISSN号 | 0008-4042 |
| DOI | 10.1139/v07-044 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000248572100001 |
| 出版者 | NATL RESEARCH COUNCIL CANADA-N R C RESEARCH PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/61065]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang, Wenxing |
| 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：化学研究所
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