Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O -> H2O + OH

doi:10.1007/s00214-019-2495-1

	Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O -> H2O + OH
	Zhu, Yongfa 2,3; Lu, Yunpeng 1; Song, Hongwei 2
刊名	THEORETICAL CHEMISTRY ACCOUNTS
	2019-09-01
卷号	138 期号:9 页码:7
关键词	Hydrogen-transfer reaction Kinetic isotope effects Quantum tunneling effect Transition state theory Quasi-classical trajectory
ISSN号	1432-881X
DOI	10.1007/s00214-019-2495-1
英文摘要	Hydrogen-transfer reactions take place in a wide range of chemically active environments. In this work, thermal rate coefficients of the prototypical hydrogen-transfer reaction HO + H2O -> H2O + OH and its various isotopologues are computed using both tunneling-corrected transition state and quasi-classical trajectory methods on a recently developed global potential energy surface. On the one hand, the calculated rate coefficients and kinetic isotope effects agree well with available experimental results, indicating the high fidelity of the potential energy surface. On the other hand, the observed normal primary and inverse secondary kinetic isotope effects appear to be prevalent in hydrogen abstraction reactions, which are rationalized by the change of classical and adiabatic minimum energy paths. In addition, there exists strong non-Arrhenius behavior at low temperatures due to the significant quantum tunneling effect.
资助项目	National Natural Science Foundation of China[21603266]
WOS关键词	POTENTIAL-ENERGY SURFACES ; TRANSITION-STATE THEORY ; REACTION-PATH ; GAS-PHASE ; RATE CONSTANTS ; DYNAMICS ; OH ; MECHANISMS ; HYDRATION ; H2O
WOS研究方向	Chemistry
语种	英语
出版者	SPRINGER
WOS记录号	WOS:000483619100001
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/14887]
专题	中国科学院武汉物理与数学研究所
通讯作者	Lu, Yunpeng; Song, Hongwei
作者单位	1.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Yongfa,Lu, Yunpeng,Song, Hongwei. Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O -> H2O + OH[J]. THEORETICAL CHEMISTRY ACCOUNTS,2019,138(9):7.
APA	Zhu, Yongfa,Lu, Yunpeng,&Song, Hongwei.(2019).Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O -> H2O + OH.THEORETICAL CHEMISTRY ACCOUNTS,138(9),7.
MLA	Zhu, Yongfa,et al."Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O -> H2O + OH".THEORETICAL CHEMISTRY ACCOUNTS 138.9(2019):7.