Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 2011年以前论文发表（包括2011年）

	Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane
	Wang, Li 1; Liu, Song 1; He, Hongqing2 ; Zhang, Jinglai 1
刊名	CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
	2011-11-01
卷号	89 期号:11 页码:1396-1402
关键词	density functional theory direct dynamics method rate constants
产权排序	第二
英文摘要	The kinetic properties of the reaction of F atoms with CH2H'CF2Cl are investigated by a dual-level direct dynamics method. Optimized geometries and frequencies of all the stationary points and extra points along the minimum-energy path (MEP) are obtained at the MPW1K/6-311+G(d,p) level of theory. Two complexes with energy less than that of the reactants are located in the two reactant paths, respectively. The energy profiles of two reactions are refined with the interpolated single-point energies (ISPE) method at the G3(MP2)/MPW1K level. The rate constants are evaluated using the canonical variational transition state theory (CVT) with a small-curvature tunneling correction (SCT) over a wide range of temperature 200-2000 K. Agreement between the calculated CVT/SCT rate constant and the experimental value is good at 295 K. Our calculations show that the reaction path CH2H'CF2Cl + F. CH2CF2Cl + H'F (Ra) is the major reaction path below 400 K. Moreover, the contribution of CH2H'CF2Cl + F. CHH'CF2Cl + HF (Rb) to the whole reaction increases with the temperature increasing and exceeds path Ra to be the major reaction path.
学科主题	原子分子物理学
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 ; REACTION RATES ; PATH ; DENSITY ; ORDER
收录类别	SCI
语种	英语
WOS记录号	WOS:000297025000011
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1919]
专题	武汉物理与数学研究所_2011年以前论文发表（包括2011年）
作者单位	1.Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Li,Liu, Song,He, Hongqing,et al. Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane[J]. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,2011,89(11):1396-1402.
APA	Wang, Li,Liu, Song,He, Hongqing,&Zhang, Jinglai.(2011).Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane.CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE,89(11),1396-1402.
MLA	Wang, Li,et al."Dual-level direct dynamics study on the hydrogen abstraction reaction of fluorine atom with 1,1-difluoro-1-chloroethane".CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE 89.11(2011):1396-1402.