Direct ab initio dynamics study on the reaction of CH(3)CHF(2) (HFC-152a) with the Cl atom

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）

	Direct ab initio dynamics study on the reaction of CH(3)CHF(2) (HFC-152a) with the Cl atom
	Sun, Hao 1; He, Hongqing2 ; Liu, Jingyao 3; Li, Zesheng 3; Pan, Xiumei 1; Wang, Rongshun 1
刊名	CHEMPHYSCHEM
	2008-04-21
卷号	9 期号:6 页码:847-853
关键词	ab initio calculations hydrofluorocarbons kinetics radical reactions reaction mechanisms
英文摘要	A direct ob initio dynamics method is used to investigate the hydrogen-abstraction reaction CH(3)CHF(2)+Cl. One transition state is located for a-H abstraction, and two ore identified for beta-H abstraction. The potential-energy surface (PES) is obtained at the G3(MP2)//MP2/6-311G(d, p) level. Furthermore, the rate constants of the three channels ore evaluated by using canonical variational transition-state theory (CVT) with small-curvature tunneling (SCT) contributions over a wide temperature range of 2002500 K. The dynamic calculations show that the reaction proceeds mainly by alpha-H abstraction over the whole temperature range. The calculated rate constants and branching ratios are both in good agreement with the available experimental values.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	TRANSITION-STATE THEORY ; HYDROGEN ABSTRACTION REACTION ; DENSITY-FUNCTIONAL THEORY ; MOLLER-PLESSET ; CHLORINE ATOMS ; THERMODYNAMICS ; KINETICS ; HYDROCHLOROFLUOROCARBONS ; 1,1-DIFLUOROETHANE ; HYDROFLUOROCARBONS
收录类别	SCI
语种	英语
WOS记录号	WOS:000255704100006
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/8078]
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.NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 3.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 13002, Peoples R China
推荐引用方式 GB/T 7714	Sun, Hao,He, Hongqing,Liu, Jingyao,et al. Direct ab initio dynamics study on the reaction of CH(3)CHF(2) (HFC-152a) with the Cl atom[J]. CHEMPHYSCHEM,2008,9(6):847-853.
APA	Sun, Hao,He, Hongqing,Liu, Jingyao,Li, Zesheng,Pan, Xiumei,&Wang, Rongshun.(2008).Direct ab initio dynamics study on the reaction of CH(3)CHF(2) (HFC-152a) with the Cl atom.CHEMPHYSCHEM,9(6),847-853.
MLA	Sun, Hao,et al."Direct ab initio dynamics study on the reaction of CH(3)CHF(2) (HFC-152a) with the Cl atom".CHEMPHYSCHEM 9.6(2008):847-853.