The hydrogen abstraction reaction H+CH[sub 4]. II. Theoretical investigation of the kinetics and dynamics

2009 ◽  
Vol 130 (18) ◽  
pp. 184315 ◽  
Author(s):  
J. Espinosa-García ◽  
G. Nyman ◽  
J. C. Corchado
Keyword(s):  
Theoretical Investigation ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Hydrogen Abstraction Reaction

Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface

2020 ◽  
Vol 22 (26) ◽  
pp. 14796-14810 ◽  
Author(s):  
C. Rangel ◽  
M. Garcia-Chamorro ◽  
J. C. Corchado ◽  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Ethane Molecule ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Oppenheimer Approximation ◽  
Hydrogen Abstraction Reaction

To describe the gas-phase hydrogen abstraction reaction between the hydroxyl radical and the ethane molecule, an analytical full-dimensional potential energy surface was developed within the Born–Oppenheimer approximation.

Global potential energy surface and product pair-correlated distributions for the F(2P) + SiH4 reaction. Comparison with experiments.

2022 ◽  
Author(s):  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Surface Kinetics ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Hydrogen Abstraction Reaction ◽  
Product Pair

In this paper we study the gas-phase hydrogen abstraction reaction between fluorine atoms and silane in a three-step process: potential energy surface, kinetics and dynamics. Firstly, we developed for the...

The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part II. Theoretical kinetics and dynamics study

2019 ◽  
Vol 21 (24) ◽  
pp. 13356-13367 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Jose C. Corchado
Keyword(s):  
Low Temperatures ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Hydrogen Abstraction Reaction

Two important issues motivated the present study: the role of the tunnelling contribution at low temperatures and the role of the alkyl fragment in the dynamics.

Theoretical investigation into the hydrogen abstraction reaction of CH3CH2F (HFC-161) with OH

2006 ◽  
Vol 327 (1) ◽  
pp. 91-97 ◽  
Author(s):  
Hao Sun ◽  
Hongqing He ◽  
Hongwei Gong ◽  
Xiumei Pan ◽  
Zesheng Li ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms

2021 ◽  
Vol 1201 ◽  
pp. 113257
Author(s):  
Dorra Khiri ◽  
Sonia Taamalli ◽  
Duy Quang Dao ◽  
Thanh-Binh Nguyen ◽  
Laurent Gasnot ◽  
...  
Keyword(s):  
Hydrogen Abstraction ◽  
Kinetic Studies ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction
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