Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction reaction Cl + HC(O)F → HCl + CFO

2002 ◽  
Vol 4 (13) ◽  
pp. 2927-2931 ◽  
Author(s):  
Jia-yan Wu ◽  
Jing-yao Liu ◽  
Ze-sheng Li ◽  
Xu-ri Huang ◽  
Chia-chung Sun
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Reaction Rates ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

Ab initio study of the hydrogen abstraction reaction H2O2+OH→HO2+H2O

2003 ◽  
Vol 664-665 ◽  
pp. 229-236 ◽  
Author(s):  
M Bahri ◽  
Y Tarchouna ◽  
N Jaı̈dane ◽  
Z Ben Lakhdar ◽  
J.P Flament
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Abstraction Reaction ◽  
Hydrogen 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.

Direct ab initio dynamics study of the hydrogen abstraction reaction: H2S+O→HS+OH

2005 ◽  
Vol 731 (1-3) ◽  
pp. 187-192 ◽  
Author(s):  
Chaoyang Wang ◽  
Guanghui Zhang ◽  
Zhihong Wang ◽  
Qian Shu Li ◽  
Yue Zhang
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction
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