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

Materials Science and Engineering

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

16 Scopus citations

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 (US)
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
State	Published - Oct 8 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1605938

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title = "Theoretical study and rate constant calculation of the CH2O+CH3 reaction",

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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T1 - Theoretical study and rate constant calculation of the CH2O+CH3 reaction

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

N2 - 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.

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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UR - https://www.scopus.com/pages/publications/0142149117#tab=citedBy

U2 - 10.1063/1.1605938

DO - 10.1063/1.1605938

M3 - Article

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SP - 7214

EP - 7221

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 14

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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