Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH plus CO system at low temperature

doi:10.1063/1.5065657

	Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH plus CO system at low temperature
	Meng, Qingyong 1; Chen, Jun 2,3
刊名	JOURNAL OF CHEMICAL PHYSICS
	2019-01-28
卷号	150 期号:4 页码:6
ISSN号	0021-9606
DOI	10.1063/1.5065657
通讯作者	Meng, Qingyong(qingyong.meng@nwpu.edu.cn)
英文摘要	Based on the recently constructed neural-network potential energy surface [Chen et al., J. Chem. Phys. 138, 221104 (2013)], ringpolymer molecular dynamics (RPMD) calculations are performed to compute rate coefficients of the barrierless OH + CO system at T <= 500 K. To recover the barrierless feature, a Lindemann-Hinshelwood-type mechanism and hence a reduced rate coefficient are used to approximate the overall rate coefficient. An agreement between RPMD and experimental rate coefficients can be found. These RPMD results reproduce correctly the temperature-independence of the overall rate coefficient. Finally, potential sources of errors in the present RPMD calculations are discussed. Published under license by AIP Publishing.
资助项目	National Natural Science Foundation of China[21503214] ; National Natural Science Foundation of China[21773186] ; Fundamental Research Funds for the Central Universities[3102017OQD035] ; Fundamental Research Funds for the Central Universities[3102017JC01001] ; Hundred-Talent Program of Shaanxi ; China Postdoctoral Science Foundation[2016M600500] ; National Postdoctoral Program for Innovative Talents
WOS关键词	CHEMICAL-REACTION RATES ; RATE CONSTANTS ; MECHANICS ; KINETICS ; ENERGY ; STATES
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000457414600057
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Hundred-Talent Program of Shaanxi ; Hundred-Talent Program of Shaanxi ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Hundred-Talent Program of Shaanxi ; Hundred-Talent Program of Shaanxi ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Hundred-Talent Program of Shaanxi ; Hundred-Talent Program of Shaanxi ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities ; Fundamental Research Funds for the Central Universities ; Hundred-Talent Program of Shaanxi ; Hundred-Talent Program of Shaanxi ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Postdoctoral Program for Innovative Talents ; National Postdoctoral Program for Innovative Talents
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/166144]
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	Meng, Qingyong
作者单位	1.Northwestern Polytech Univ, Dept Appl Chem, Youyi West Rd 127, Xian 710072, Shaanxi, Peoples R China 2.Xiamen Univ, Coll Chem & Chem Engn, iChEM, Siming South Rd 422, Xiamen 361005, 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
推荐引用方式 GB/T 7714	Meng, Qingyong,Chen, Jun. Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH plus CO system at low temperature[J]. JOURNAL OF CHEMICAL PHYSICS,2019,150(4):6.
APA	Meng, Qingyong,&Chen, Jun.(2019).Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH plus CO system at low temperature.JOURNAL OF CHEMICAL PHYSICS,150(4),6.
MLA	Meng, Qingyong,et al."Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH plus CO system at low temperature".JOURNAL OF CHEMICAL PHYSICS 150.4(2019):6.