Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface

2011 ◽  
Vol 134 (2) ◽  
pp. 024315 ◽  
Author(s):  
Jianwei Cao ◽  
Zhijun Zhang ◽  
Chunfang Zhang ◽  
Wensheng Bian ◽  
Yin Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Kinetic Study ◽  
Energy Surface ◽  
Abstraction Reaction

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.

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.

Kinetic study for the unimolecular dissociation of CF3H: RRKM and PST calculations on an ab initio potential energy surface

1996 ◽  
Vol 258 (5-6) ◽  
pp. 613-619 ◽  
Author(s):  
Dong Nam Shin ◽  
Yong Sim Yoo ◽  
Chul Woong Park ◽  
Jae Won Hahn ◽  
Kihyung Song
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Kinetic Study ◽  
Energy Surface ◽  
Unimolecular Dissociation
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