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	Ring-polymer molecular dynamics with coarse-grained treatment of the rate coefficients of chlorine atom reactions with methane, ethane, and propane
	Meng, Qingyong1,2
刊名	Journal of physical chemistry a
	2018-10-25
卷号	122期号:42页码:8320-8325
ISSN号	1089-5639
DOI	10.1021/acs.jpca.8b08052
通讯作者	Meng, qingyong(qingyong.meng@nwpu.edu.cn)
英文摘要	To compute the rate coefficients of the hydrogen abstraction of chlorine plus methane (me), ethane (et), and propane (pr), extensive ring-polymer molecular dynamics (rpmd) calculations are performed in conjunction with the potential energy surface of cl + me (j. chem. phys. 2006, 124, 124306). to treat cl + et and cl + pr, the recently proposed coarse-grained treatment (j. chem. phys. 2017, 146, 024108) of rpmd is used. compared with previous results, good agreement can be found. several probable reasons for the temperature dependence feature of the rate coefficients of the heavy-light-heavy reactions are discussed through a mass coupling model.
WOS关键词	CHEMICAL-REACTION RATES ; KINETICS ; CL ; MECHANICS
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000448755800006
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2373131
专题	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.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. Ring-polymer molecular dynamics with coarse-grained treatment of the rate coefficients of chlorine atom reactions with methane, ethane, and propane[J]. Journal of physical chemistry a,2018,122(42):8320-8325.
APA	Meng, Qingyong.(2018).Ring-polymer molecular dynamics with coarse-grained treatment of the rate coefficients of chlorine atom reactions with methane, ethane, and propane.Journal of physical chemistry a,122(42),8320-8325.
MLA	Meng, Qingyong."Ring-polymer molecular dynamics with coarse-grained treatment of the rate coefficients of chlorine atom reactions with methane, ethane, and propane".Journal of physical chemistry a 122.42(2018):8320-8325.

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