Theoretical study and rate constant calculation of the CH2O+CH3 reaction

Jing Yao Liu; Ze Sheng Li; Jia Yan Wu; Zhi Gang Wei; Gang Zhang; Chia Chung Sun

doi:10.1063/1.1605938

Theoretical study and rate constant calculation of the CH₂O+CH₃ reaction

Jing Yao Liu, Ze Sheng Li^*, Jia Yan Wu, Zhi Gang Wei, Gang Zhang, Chia Chung Sun

^*Corresponding author for this work

Jilin University

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

16 Citations (Scopus)

Abstract

A detailed potential energy surface of the CH₂O+CH₃ reaction is built up at the MP2/6-311++G(d,p), MP4SDQ/6-311G(d,p), and QCISD(T)/6-311+G(3df,2p) (single point) levels. Calculated results confirm that the non-Arrhenius behavior of the rate constants is due to the presence of the quantum mechanism tunneling effect.

Original language	English
Pages (from-to)	7214-7221
Number of pages	8
Journal	Journal of Chemical Physics
Volume	119
Issue number	14
DOIs	https://doi.org/10.1063/1.1605938
Publication status	Published - 8 Oct 2003
Externally published	Yes

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Liu, J. Y., Li, Z. S., Wu, J. Y., Wei, Z. G., Zhang, G., & Sun, C. C. (2003). Theoretical study and rate constant calculation of the CH₂O+CH₃ reaction. Journal of Chemical Physics, 119(14), 7214-7221. https://doi.org/10.1063/1.1605938

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abstract = "A detailed potential energy surface of the CH2O+CH3 reaction is built up at the MP2/6-311++G(d,p), MP4SDQ/6-311G(d,p), and QCISD(T)/6-311+G(3df,2p) (single point) levels. Calculated results confirm that the non-Arrhenius behavior of the rate constants is due to the presence of the quantum mechanism tunneling effect.",

author = "Liu, {Jing Yao} and Li, {Ze Sheng} and Wu, {Jia Yan} and Wei, {Zhi Gang} and Gang Zhang and Sun, {Chia Chung}",

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AU - Liu, Jing Yao

AU - Li, Ze Sheng

AU - Wu, Jia Yan

AU - Wei, Zhi Gang

AU - Zhang, Gang

AU - Sun, Chia Chung

PY - 2003/10/8

Y1 - 2003/10/8

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AB - A detailed potential energy surface of the CH2O+CH3 reaction is built up at the MP2/6-311++G(d,p), MP4SDQ/6-311G(d,p), and QCISD(T)/6-311+G(3df,2p) (single point) levels. Calculated results confirm that the non-Arrhenius behavior of the rate constants is due to the presence of the quantum mechanism tunneling effect.

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Theoretical study and rate constant calculation of the CH₂O+CH₃ reaction

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