scholarly journals Ab initio ground potential energy surface (3A″) for the O(3P)+N2O reaction and kinetics study

2001 ◽  
Vol 115 (6) ◽  
pp. 2540-2549 ◽  
Author(s):  
Miguel González ◽  
Rosendo Valero ◽  
R. Sayós
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Kinetics Study ◽  
Ground Potential

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.

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