Accurate ab Initio Calculations on the Rate Constants of the Direct Hydrogen Abstraction Reaction C2H + H2→ C2H2+ H

2000 ◽  
Vol 104 (36) ◽  
pp. 8375-8381 ◽  
Author(s):  
Xiang Zhang ◽  
Yi-hong Ding ◽  
Ze-sheng Li ◽  
Xu-ri Huang ◽  
Chia-chung Sun
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rate Constants ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

Ab initio study of the hydrogen abstraction reaction H2O2+OH→HO2+H2O

2003 ◽  
Vol 664-665 ◽  
pp. 229-236 ◽  
Author(s):  
M Bahri ◽  
Y Tarchouna ◽  
N Jaı̈dane ◽  
Z Ben Lakhdar ◽  
J.P Flament
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
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.

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