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^*

^*此作品的通讯作者

University of Science and Technology of China

科研成果: 期刊稿件 › 文章 › 同行评审

3 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	479-486
页数	8
期刊	Chinese Journal of Chemical Physics
卷	18
期	4
出版状态	已出版 - 8月 2005
已对外发布	是

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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

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Mechanism and kinetics of CH ₃ + NO reaction