Reaction-path dynamics and theoretical rate constants for the reaction CH4 + O3 → HOOO + CH3

Jing Yang; Qian Shu Li; Shaowen Zhang

doi:10.1002/qua.21343

Reaction-path dynamics and theoretical rate constants for the reaction CH₄ + O₃ → HOOO + CH₃

Jing Yang
, Qian Shu Li^*
, Shaowen Zhang

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Beijing Institute of Technology
Tangshan Normal University
South China Normal University

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

14 Citations (Scopus)

Abstract

We present a direct ab initio dynamics study of thermal rate constants of the hydrogen abstraction reaction of CH₄ + O₃ → HOOO + CH₃. The geometries of all the stationary points are optimized at MPW1K/6-31+G(d,p), MPWB1K/6-31+G(d,p), and BHandHLYP/6-31+G(d,p) levels of theory. The energies are refined at a multi-high-level method. The extended Arrhenius expression fitted from the CVT/SCT and μVT/Eckart rate constants of ozonolysis of methane in the temperature range 200-2500 K are k _CVT/SCT(T) = 5.96 × 10^-29T^4.49 e ^(-17321.3/T) and k^μVT/Eckart(T) = 7.92 × 10 ^-29 T^4.46 e^(-17301.7/T) = respectively.

Original language	English
Pages (from-to)	1999-2005
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	107
Issue number	10
DOIs	https://doi.org/10.1002/qua.21343
Publication status	Published - 15 Aug 2007

Keywords

Methane
Ozonolysis
Rate constants

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10.1002/qua.21343

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title = "Reaction-path dynamics and theoretical rate constants for the reaction CH4 + O3 → HOOO + CH3",

abstract = "We present a direct ab initio dynamics study of thermal rate constants of the hydrogen abstraction reaction of CH4 + O3 → HOOO + CH3. The geometries of all the stationary points are optimized at MPW1K/6-31+G(d,p), MPWB1K/6-31+G(d,p), and BHandHLYP/6-31+G(d,p) levels of theory. The energies are refined at a multi-high-level method. The extended Arrhenius expression fitted from the CVT/SCT and μVT/Eckart rate constants of ozonolysis of methane in the temperature range 200-2500 K are k CVT/SCT(T) = 5.96 × 10-29T4.49 e (-17321.3/T) and kμVT/Eckart(T) = 7.92 × 10 -29 T4.46 e(-17301.7/T) = respectively.",

keywords = "Methane, Ozonolysis, Rate constants",

author = "Jing Yang and Li, \{Qian Shu\} and Shaowen Zhang",

year = "2007",

month = aug,

day = "15",

doi = "10.1002/qua.21343",

language = "English",

volume = "107",

pages = "1999--2005",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley \& Sons Inc.",

number = "10",

}

TY - JOUR

T1 - Reaction-path dynamics and theoretical rate constants for the reaction CH4 + O3 → HOOO + CH3

AU - Yang, Jing

AU - Li, Qian Shu

AU - Zhang, Shaowen

PY - 2007/8/15

Y1 - 2007/8/15

N2 - We present a direct ab initio dynamics study of thermal rate constants of the hydrogen abstraction reaction of CH4 + O3 → HOOO + CH3. The geometries of all the stationary points are optimized at MPW1K/6-31+G(d,p), MPWB1K/6-31+G(d,p), and BHandHLYP/6-31+G(d,p) levels of theory. The energies are refined at a multi-high-level method. The extended Arrhenius expression fitted from the CVT/SCT and μVT/Eckart rate constants of ozonolysis of methane in the temperature range 200-2500 K are k CVT/SCT(T) = 5.96 × 10-29T4.49 e (-17321.3/T) and kμVT/Eckart(T) = 7.92 × 10 -29 T4.46 e(-17301.7/T) = respectively.

AB - We present a direct ab initio dynamics study of thermal rate constants of the hydrogen abstraction reaction of CH4 + O3 → HOOO + CH3. The geometries of all the stationary points are optimized at MPW1K/6-31+G(d,p), MPWB1K/6-31+G(d,p), and BHandHLYP/6-31+G(d,p) levels of theory. The energies are refined at a multi-high-level method. The extended Arrhenius expression fitted from the CVT/SCT and μVT/Eckart rate constants of ozonolysis of methane in the temperature range 200-2500 K are k CVT/SCT(T) = 5.96 × 10-29T4.49 e (-17321.3/T) and kμVT/Eckart(T) = 7.92 × 10 -29 T4.46 e(-17301.7/T) = respectively.

KW - Methane

KW - Ozonolysis

KW - Rate constants

UR - https://www.scopus.com/pages/publications/34250896318

U2 - 10.1002/qua.21343

DO - 10.1002/qua.21343

M3 - Article

AN - SCOPUS:34250896318

SN - 0020-7608

VL - 107

SP - 1999

EP - 2005

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 10

ER -

Reaction-path dynamics and theoretical rate constants for the reaction CH₄ + O₃ → HOOO + CH₃

Abstract

Keywords

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