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The mechanism and kinetics of the HCO+HONO -> HCHO+NO2 reaction - A DFT study
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
2007-07-01
DOI10.1139/v07-044
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
关键词[WOS]TRANSITION-STATE THEORY ; POTENTIAL-ENERGY SURFACES ; CH2O+NO2 REACTION ; REACTION-RATES ; COMBUSTION ; CONSTANTS
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
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140516
专题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
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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.
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