Ab initio investigation of the potential energy profiles for the gas phase CH4+O2+(2∏g) reaction system

S. Irle; K. Morokuma

doi:10.1063/1.1355016

Ab initio investigation of the potential energy profiles for the gas phase CH₄+O₂⁺(²∏_g) reaction system

S. Irle, K. Morokuma

Computational Chemistry and Nanomaterial

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

10 Scopus citations

Abstract

High level ab initio calculations were carried out to study the mechanism of the ion-molecule reaction CH₄+O₂⁺(²Π_g). Four reaction channels were considered: insertion of O₂⁺ (INS), hydride abstraction (HA), charge transfer (CT), and O-O cleave channel (OO). Results qualitatively explain most of the experimental facts about the reaction mechanism, kinetics, and dynamics of the reaction.

Original language	English
Pages (from-to)	6119-6127
Number of pages	9
Journal	Journal of Chemical Physics
Volume	114
Issue number	14
DOIs	https://doi.org/10.1063/1.1355016
State	Published - Apr 8 2001

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title = "Ab initio investigation of the potential energy profiles for the gas phase CH4+O2+(2∏g) reaction system",

abstract = "High level ab initio calculations were carried out to study the mechanism of the ion-molecule reaction CH4+O2+(2Πg). Four reaction channels were considered: insertion of O2+ (INS), hydride abstraction (HA), charge transfer (CT), and O-O cleave channel (OO). Results qualitatively explain most of the experimental facts about the reaction mechanism, kinetics, and dynamics of the reaction.",

author = "S. Irle and K. Morokuma",

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AU - Irle, S.

AU - Morokuma, K.

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Y1 - 2001/4/8

N2 - High level ab initio calculations were carried out to study the mechanism of the ion-molecule reaction CH4+O2+(2Πg). Four reaction channels were considered: insertion of O2+ (INS), hydride abstraction (HA), charge transfer (CT), and O-O cleave channel (OO). Results qualitatively explain most of the experimental facts about the reaction mechanism, kinetics, and dynamics of the reaction.

AB - High level ab initio calculations were carried out to study the mechanism of the ion-molecule reaction CH4+O2+(2Πg). Four reaction channels were considered: insertion of O2+ (INS), hydride abstraction (HA), charge transfer (CT), and O-O cleave channel (OO). Results qualitatively explain most of the experimental facts about the reaction mechanism, kinetics, and dynamics of the reaction.

UR - https://www.scopus.com/pages/publications/0035826486

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DO - 10.1063/1.1355016

M3 - Article

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SN - 0021-9606

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 14

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Ab initio investigation of the potential energy profiles for the gas phase CH₄+O₂⁺(²∏_g) reaction system

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