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题名: The mechanism and kinetics of the HCO+HONO -> HCHO+NO2 reaction - A DFT study
作者: Sun, Xiaomin;  Cai, Zhengting;  Feng, Dachang;  Bian, Wenshang;  Qiao, Oinglan;  Wang, Wenxing
关键词: density function theory ;  reaction mechanism ;  variational transition-state theory ;  rate constant
刊名: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
发表日期: 2007-07-01
DOI: 10.1139/v07-044
卷: 85, 期:7-8, 页:453-460
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
关键词[WOS]: TRANSITION-STATE THEORY ;  POTENTIAL-ENERGY SURFACES ;  CH2O+NO2 REACTION ;  REACTION-RATES ;  COMBUSTION ;  CONSTANTS
语种: 英语
WOS记录号: WOS:000248572100001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140516
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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