Theoretical study of the O(3P) + C2H6 reaction based on a new ab initio-based global potential energy surface

2020 ◽  
Vol 22 (39) ◽  
pp. 22591-22601
Author(s):  
J. Espinosa-Garcia ◽  
C. Rangel ◽  
J. C. Corchado ◽  
M. Garcia-Chamorro
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Study

The QCT cold OH(v,j) product vibrational and rotational distributions (computed at a collision energy of 15 kcal mol−1) agree with experiments.

Role of an ethyl radical and the problem of HF(v) bimodal vibrational distribution in the F(2P) + C2H6 → HF(v) + C2H5 reaction

2018 ◽  
Vol 20 (41) ◽  
pp. 26634-26642 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
M. Garcia-Chamorro
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Classical Trajectories ◽  
Hydrogen Abstraction Reaction

A theoretical study of the dynamics of the F(2P) + C2H6 hydrogen abstraction reaction was presented using quasi-classical trajectories propagated on an ab initio fitted global potential energy surface, PES-2018.

Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study

1994 ◽  
Vol 116 (8) ◽  
pp. 3500-3506 ◽  
Author(s):  
Pavel Hobza ◽  
Heinrich L. Selzle ◽  
Edward W. Schlag
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Theoretical Study ◽  
Benzene Dimer
Sign in / Sign up

Export Citation Format

Share Document