Rate Coefficient and Mechanism of the Gas Phase OH Hydrogen Abstraction Reaction from Formic Acid:  A Quantum Mechanical Approach

2002 ◽  
Vol 106 (41) ◽  
pp. 9520-9528 ◽  
Author(s):  
Annia Galano ◽  
J. Raúl Alvarez-Idaboy ◽  
Ma. Esther Ruiz-Santoyo ◽  
Annik Vivier-Bunge
Keyword(s):  
Formic Acid ◽  
Gas Phase ◽  
Rate Coefficient ◽  
Hydrogen Abstraction ◽  
Quantum Mechanical ◽  
Abstraction Reaction ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach ◽  
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.

Quantum mechanical approach to isoleucine+OH gas phase reaction. Mechanism and kinetics

2004 ◽  
Vol 676 (1-3) ◽  
pp. 97-103 ◽  
Author(s):  
Annia Galano ◽  
J.Raúl Alvarez-Idaboy ◽  
Esther Agacino-Valdés ◽  
Ma.Esther Ruiz-Santoyo
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Quantum Mechanical ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Mechanical Approach ◽  
Mechanism And Kinetics ◽  
Quantum Mechanical Approach

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...

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.

OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach

2001 ◽  
Vol 22 (11) ◽  
pp. 1138-1153 ◽  
Author(s):  
Annia Galano ◽  
J. Ra�l Alvarez-Idaboy ◽  
Luis A. Montero ◽  
Annik Vivier-Bunge
Keyword(s):  
Hydrogen Abstraction ◽  
Quantum Mechanical ◽  
Mechanical Approach ◽  
Quantum Mechanical Approach
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