An ab initio study on the reaction NH2+CH4 → NH3+CH3

Yong Xue Yu; Shen Min Li; Zhen Feng Xu; Ze Sheng Li; Chia Chung Sun

doi:10.1016/S0009-2614(98)01020-3

An ab initio study on the reaction NH₂+CH₄ → NH₃+CH₃

Yong Xue Yu^*
, Shen Min Li
, Zhen Feng Xu
, Ze Sheng Li
, Chia Chung Sun

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

The geometries of the stationary points of the title reaction are optimized at UQCISD/6-311G^** level. The forward and reverse barrier heights obtained at UQCISD(T)/6-311+G(2df, 2p)// UQCISD/6-311G^** level are 14.77 and 16.85 kcal mol^-1, respectively. Furthermore, the reaction path information is discussed in detail. By means of the canonical variational transition state theory with small-curvature tunneling correction, the rate constants are calculated in the temperature range from 300 to 2100 K. It is shown that the calculated rate constants are in good agreement with those of the experimental results.

Original language	English
Pages (from-to)	131-136
Number of pages	6
Journal	Chemical Physics Letters
Volume	296
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(98)01020-3
Publication status	Published - 30 Oct 1998
Externally published	Yes

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10.1016/S0009-2614(98)01020-3

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title = "An ab initio study on the reaction NH2+CH4 → NH3+CH3",

abstract = "The geometries of the stationary points of the title reaction are optimized at UQCISD/6-311G** level. The forward and reverse barrier heights obtained at UQCISD(T)/6-311+G(2df, 2p)// UQCISD/6-311G** level are 14.77 and 16.85 kcal mol-1, respectively. Furthermore, the reaction path information is discussed in detail. By means of the canonical variational transition state theory with small-curvature tunneling correction, the rate constants are calculated in the temperature range from 300 to 2100 K. It is shown that the calculated rate constants are in good agreement with those of the experimental results.",

author = "Yu, \{Yong Xue\} and Li, \{Shen Min\} and Xu, \{Zhen Feng\} and Li, \{Ze Sheng\} and Sun, \{Chia Chung\}",

year = "1998",

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doi = "10.1016/S0009-2614(98)01020-3",

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journal = "Chemical Physics Letters",

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T1 - An ab initio study on the reaction NH2+CH4 → NH3+CH3

AU - Yu, Yong Xue

AU - Li, Shen Min

AU - Xu, Zhen Feng

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 1998/10/30

Y1 - 1998/10/30

N2 - The geometries of the stationary points of the title reaction are optimized at UQCISD/6-311G** level. The forward and reverse barrier heights obtained at UQCISD(T)/6-311+G(2df, 2p)// UQCISD/6-311G** level are 14.77 and 16.85 kcal mol-1, respectively. Furthermore, the reaction path information is discussed in detail. By means of the canonical variational transition state theory with small-curvature tunneling correction, the rate constants are calculated in the temperature range from 300 to 2100 K. It is shown that the calculated rate constants are in good agreement with those of the experimental results.

AB - The geometries of the stationary points of the title reaction are optimized at UQCISD/6-311G** level. The forward and reverse barrier heights obtained at UQCISD(T)/6-311+G(2df, 2p)// UQCISD/6-311G** level are 14.77 and 16.85 kcal mol-1, respectively. Furthermore, the reaction path information is discussed in detail. By means of the canonical variational transition state theory with small-curvature tunneling correction, the rate constants are calculated in the temperature range from 300 to 2100 K. It is shown that the calculated rate constants are in good agreement with those of the experimental results.

UR - https://www.scopus.com/pages/publications/0000881054

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DO - 10.1016/S0009-2614(98)01020-3

M3 - Article

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SN - 0009-2614

VL - 296

SP - 131

EP - 136

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

An ab initio study on the reaction NH₂+CH₄ → NH₃+CH₃

Abstract

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