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	Quantum instanton calculation of rate constants for the C(2)H(6) + H -> C(2)H(5) + H(2) reaction: anharmonicity and kinetic isotope effects
	Wang, Wenji（NW A&F Univ, Coll Sci） ; Zhao, Yi ; Zhao Y(赵仪)
	2011-08-29
英文摘要	Thermal rate constants and kinetic isotope effects for the title reaction are calculated by using the quantum instanton approximation within the full dimensional Cartesian coordinates. The obtained results are in good agreement with experimental measurements at high temperatures. The detailed investigation reveals that the anharmonicity of the hindered internal rotation motion does not influence the rate too much compared to its harmonic oscillator approximation. However, the motion of the nonreactive methyl group in C(2)H(6) significantly enhances the rates compared to its rigid case, which makes conventional reduced-dimensionality calculations a challenge. In addition, the temperature dependence of kinetic isotope effects is also revealed.; Scientific Research Foundation of Northwest AF University[Z109021103]; National Science Foundation of China[20833004, 21073146]; Northwest AF University
语种	英语
出版者	ROYAL SOC CHEMISTRY
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1039/c1cp22255d]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wang, Wenji,Zhao, Yi,Zhao Y. Quantum instanton calculation of rate constants for the C(2)H(6) + H -> C(2)H(5) + H(2) reaction: anharmonicity and kinetic isotope effects[J],2011.
APA	Wang, Wenji,Zhao, Yi,&赵仪.(2011).Quantum instanton calculation of rate constants for the C(2)H(6) + H -> C(2)H(5) + H(2) reaction: anharmonicity and kinetic isotope effects..
MLA	Wang, Wenji,et al."Quantum instanton calculation of rate constants for the C(2)H(6) + H -> C(2)H(5) + H(2) reaction: anharmonicity and kinetic isotope effects".(2011).

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