The mechanism and kinetics of the HCO+HONO -> HCHO+NO2 reaction - A DFT study

doi:10.1139/v07-044

CORC > 化学研究所 > 中国科学院化学研究所

	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
刊名	CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
	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
出版者	NATL RESEARCH COUNCIL CANADA-N R C RESEARCH PRESS
WOS记录号	WOS:000248572100001
内容类型	期刊论文
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.