Theoretical and experimental investigations of rate coefficients of O(D-1) + CH4 at low temperature

doi:10.1039/c6cp05517f

	Theoretical and experimental investigations of rate coefficients of O(D-1) + CH4 at low temperature
	Hickson, Kevin M.4; Zhang, Dong H.1,3; Loisonc, Jean-Christophe 4; Meng, Qingyong 1,2,3; Shao, Kejie 1,3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016-11-14
卷号	18 期号:42 页码:29286-29292
ISSN号	1463-9076
DOI	10.1039/c6cp05517f
文献子类	Article
英文摘要	The rate coefficients of the barrierless O(D-1) + CH4 reaction are determined both theoretically and experimentally at 50-296 K. For the calculations, ring polymer molecular dynamics (RPMD) simulations are performed on the basis of a new neural network potential energy surface (PES) in the reactant asymptotic part. Only the reactant asymptotic part of the PES is constructed because of its barrierless and exothermic properties. Experimentally, the reaction rate coefficients are measured using a supersonic flow reactor. Pulsed laser photolysis of O-3 molecules is used as the source of O(D-1) atoms, which are detected directly through vacuum ultraviolet laser induced fluorescence at 115 nm. The branching ratio for H atom production is measured by comparing the H atom yields of the O(D-1) + CH4 and O(D-1) + H-2 reactions. At T >= 75 K, good agreement between theoretical and experimental rate coefficients is found, while at 50 K, the larger difference is discussed in detail.
WOS关键词	POLYMER MOLECULAR-DYNAMICS ; CHEMICAL-REACTION RATES ; ATMOSPHERIC CHEMISTRY ; PHOTOCHEMICAL DATA
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000387024300030
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169796]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Hickson, Kevin M.; Zhang, Dong H.; Meng, Qingyong
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Zhongshan Rd 457, Dalian 116023, Peoples R China 2.Northwestern Polytech Univ, Dept Appl Chem, Youyi West Rd 127, Xian 710072, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China 4.Univ Bordeaux, CNRS UMR 5255, Inst Mol Sci, Batiment A12,351 Cours Liberat, F-33400 Talence, France
推荐引用方式 GB/T 7714	Hickson, Kevin M.,Zhang, Dong H.,Loisonc, Jean-Christophe,et al. Theoretical and experimental investigations of rate coefficients of O(D-1) + CH4 at low temperature[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(42):29286-29292.
APA	Hickson, Kevin M.,Zhang, Dong H.,Loisonc, Jean-Christophe,Meng, Qingyong,&Shao, Kejie.(2016).Theoretical and experimental investigations of rate coefficients of O(D-1) + CH4 at low temperature.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(42),29286-29292.
MLA	Hickson, Kevin M.,et al."Theoretical and experimental investigations of rate coefficients of O(D-1) + CH4 at low temperature".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.42(2016):29286-29292.