scholarly journals Theoretical Kinetics Study of the O(3P) + CH4/CD4 Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling

2014 ◽  
Vol 118 (18) ◽  
pp. 3243-3252 ◽  
Author(s):  
Eloisa Gonzalez-Lavado ◽  
Jose C. Corchado ◽  
Yury V. Suleimanov ◽  
William H. Green ◽  
Joaquin Espinosa-Garcia
Keyword(s):  
Hydrogen Abstraction ◽  
Quantum Mechanical ◽  
Kinetics Study ◽  
Quantum Mechanical Tunneling ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

scholarly journals Theoretical Kinetics Study Of The HO2 + C2H5OH Hydrogen Abstraction Reaction

2020 ◽  
Vol 36 (1) ◽  
Author(s):  
Nguyen Trong Nghia
Keyword(s):  
Transition State ◽  
Rate Constants ◽  
Transition State Theory ◽  
Hydrogen Abstraction ◽  
Branching Ratios ◽  
State Theory ◽  
Kinetics Study ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction ◽  
Ho2 Radical

C2H5OH has been using as an alternative fuel for decades; HO2 also plays a pivotal role in the combustion. The kinetics and mechanism for the reaction between C2H5OH and HO2 radical has been investigated using the molecular parameters for the reactants, transition states and products predicted at the CCSD(T)//B3LYP/6-311++G(3df,2p) level of theory. There are ten pair products have been found including C2H5O + H2O2 (PR1), CH3CHOH + H2O2 (PR2), CH2CH2OH + H2O2 (PR3), CH3CH2OOOH + H (PR4), C2H5 + HOOOH (PR5), CH3CH2OOH + OH (PR6), CH3CH(OH)OOH + H (PR7), HOCH2CH2OH + H (PR8), HOOCH3 + CH2OH (PR9), and CH3 + HOOCH2OH (PR10) in which the second and third ones are the major channels. The rate constants and branching ratios for all H-abstraction reactions have been calculated using the conventional transition state theory with asymmetric Eckart tunneling corrections for the temperature ranging from 298 to 2000 K.

scholarly journals Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction

2014 ◽  
Vol 118 (3) ◽  
pp. 554-560 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
A. Fernandez-Ramos ◽  
Y. V. Suleimanov ◽  
J. C. Corchado
Keyword(s):  
Hydrogen Abstraction ◽  
Kinetics Study ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface

2017 ◽  
Vol 19 (29) ◽  
pp. 19341-19351 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Cipriano Rangel ◽  
Yury V. Suleimanov
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Kinetics Study ◽  
Abstraction Reaction ◽  
Cyano Radical ◽  
Hydrogen Abstraction Reaction

We have developed an analytical full-dimensional potential energy surface, named PES-2017, for the gas-phase hydrogen abstraction reaction between the cyano radical and methane.

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.

Role of Hydrogen Abstraction Reaction in Photocatalytic Decomposition of High Energy Density Materials

2016 ◽  
Vol 120 (43) ◽  
pp. 24835-24846
Author(s):  
Roman Tsyshevsky ◽  
Anton S. Zverev ◽  
Anatoly Y. Mitrofanov ◽  
Natalya N. Ilyakova ◽  
Mikhail V. Kostyanko ◽  
...  
Keyword(s):  
Energy Density ◽  
Hydrogen Abstraction ◽  
High Energy ◽  
High Energy Density ◽  
Photocatalytic Decomposition ◽  
Abstraction Reaction ◽  
High Energy Density Materials ◽  
Hydrogen Abstraction Reaction
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