Mechanism and kinetics of CH 3 + NO reaction

Xueliang Yang; Hailing Wang; Dongfeng Zhao; Yang Chen; Congxiang Chen

Mechanism and kinetics of CH ₃ + NO reaction

Xueliang Yang, Hailing Wang, Dongfeng Zhao, Yang Chen, Congxiang Chen^*

^*Corresponding author for this work

University of Science and Technology of China

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

3 Scopus citations

Abstract

The reaction mechanism of CH ₃ radical with NO was investigated at G2(B3LYP/MP2/CC) level. The equilibrium geometries, harmonic frequencies and energies of various stationary points on the potential energy surfaces have been calculated in the lowest singlet states. Various possible reaction pathways and reaction mechanism were probed in details. Transition-State-RRKM theory calculations for the reaction successfully describe the temperature and pressure dependences. The branching ration is calculated in the range of 300 - 2500 K. The contribution of stabilization of adducts to the reaction rate constant was discussed. The calculations provide a well consistent description for the previous experimental work.

Original language	English
Pages (from-to)	479-486
Number of pages	8
Journal	Chinese Journal of Chemical Physics
Volume	18
Issue number	4
State	Published - Aug 2005
Externally published	Yes

Keywords

Methyl radical
Pressure dependence
Relative collision efficiency factor
TST-RRKM theory

Cite this

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title = "Mechanism and kinetics of CH 3 + NO reaction",

abstract = "The reaction mechanism of CH 3 radical with NO was investigated at G2(B3LYP/MP2/CC) level. The equilibrium geometries, harmonic frequencies and energies of various stationary points on the potential energy surfaces have been calculated in the lowest singlet states. Various possible reaction pathways and reaction mechanism were probed in details. Transition-State-RRKM theory calculations for the reaction successfully describe the temperature and pressure dependences. The branching ration is calculated in the range of 300 - 2500 K. The contribution of stabilization of adducts to the reaction rate constant was discussed. The calculations provide a well consistent description for the previous experimental work.",

keywords = "Methyl radical, Pressure dependence, Relative collision efficiency factor, TST-RRKM theory",

author = "Xueliang Yang and Hailing Wang and Dongfeng Zhao and Yang Chen and Congxiang Chen",

year = "2005",

month = aug,

language = "英语",

volume = "18",

pages = "479--486",

journal = "Chinese Journal of Chemical Physics",

issn = "1674-0068",

publisher = "American Institute of Physics",

number = "4",

}

TY - JOUR

T1 - Mechanism and kinetics of CH 3 + NO reaction

AU - Yang, Xueliang

AU - Wang, Hailing

AU - Zhao, Dongfeng

AU - Chen, Yang

AU - Chen, Congxiang

PY - 2005/8

Y1 - 2005/8

N2 - The reaction mechanism of CH 3 radical with NO was investigated at G2(B3LYP/MP2/CC) level. The equilibrium geometries, harmonic frequencies and energies of various stationary points on the potential energy surfaces have been calculated in the lowest singlet states. Various possible reaction pathways and reaction mechanism were probed in details. Transition-State-RRKM theory calculations for the reaction successfully describe the temperature and pressure dependences. The branching ration is calculated in the range of 300 - 2500 K. The contribution of stabilization of adducts to the reaction rate constant was discussed. The calculations provide a well consistent description for the previous experimental work.

AB - The reaction mechanism of CH 3 radical with NO was investigated at G2(B3LYP/MP2/CC) level. The equilibrium geometries, harmonic frequencies and energies of various stationary points on the potential energy surfaces have been calculated in the lowest singlet states. Various possible reaction pathways and reaction mechanism were probed in details. Transition-State-RRKM theory calculations for the reaction successfully describe the temperature and pressure dependences. The branching ration is calculated in the range of 300 - 2500 K. The contribution of stabilization of adducts to the reaction rate constant was discussed. The calculations provide a well consistent description for the previous experimental work.

KW - Methyl radical

KW - Pressure dependence

KW - Relative collision efficiency factor

KW - TST-RRKM theory

UR - https://www.scopus.com/pages/publications/27644521477

M3 - 文章

AN - SCOPUS:27644521477

SN - 1674-0068

VL - 18

SP - 479

EP - 486

JO - Chinese Journal of Chemical Physics

JF - Chinese Journal of Chemical Physics

IS - 4

ER -

Mechanism and kinetics of CH ₃ + NO reaction

Abstract

Keywords

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