New analytical potential energy surface for the CH4+H hydrogen abstraction reaction: Thermal rate constants and kinetic isotope effects

2002 ◽  
Vol 116 (24) ◽  
pp. 10664-10673 ◽  
Author(s):  
J. Espinosa-Garcı́a
Keyword(s):  
Potential Energy ◽  
Energy Surface ◽  
Isotope Effects ◽  
Hydrogen Abstraction ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Thermal Rate Constants ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
Hydrogen Abstraction Reaction

The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations

2019 ◽  
Vol 21 (24) ◽  
pp. 13347-13355 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Moises Garcia-Chamorro ◽  
Jose C. Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Level Structure ◽  
Valence Bond ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
High Level ◽  
Hydrogen Abstraction Reaction

Using as input data high-level structure electronic calculations, a new full-dimensional analytical potential energy surface (PES), named PES-2018, was developed for the title reaction, which is a valence bond/molecular mechanics based surface that depends on a set of adjustable parameters.

Full-dimensional analytical potential energy surface describing the gas-phase Cl + C2H6 reaction and kinetics study of rate constants and kinetic isotope effects

2018 ◽  
Vol 20 (6) ◽  
pp. 3925-3938 ◽  
Author(s):  
Cipriano Rangel ◽  
Joaquin Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Isotope Effects ◽  
Hydrogen Abstraction ◽  
System P ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
Oppenheimer Approximation

Within the Born–Oppenheimer approximation a full-dimensional analytical potential energy surface, PES-2017, was developed for the gas-phase hydrogen abstraction reaction between the chlorine atom and ethane, which is a nine body system.

scholarly journals Kinetic Isotope Effects in Multipath VTST: Application to a Hydrogen Abstraction Reaction

2015 ◽  
Vol 120 (8) ◽  
pp. 1911-1918 ◽  
Author(s):  
Luis Simón-Carballido ◽  
Tiago Vinicius Alves ◽  
Agnieszka Dybala-Defratyka ◽  
Antonio Fernández-Ramos
Keyword(s):  
Isotope Effects ◽  
Hydrogen Abstraction ◽  
Kinetic Isotope Effects ◽  
Kinetic Isotope ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction
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