New ab initio potential energy surface for BrH2 and rate constants for the H + HBr → H2 + Br abstraction reaction

2011 ◽  
Vol 134 (11) ◽  
pp. 114301 ◽  
Author(s):  
Bin Jiang ◽  
Changjian Xie ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Rate Constants ◽  
Energy Surface ◽  
Abstraction Reaction

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.

scholarly journals The F + HD reaction: cross sections and rate constants on an ab initio potential energy surface

1996 ◽  
Vol 262 (3-4) ◽  
pp. 175-182 ◽  
Author(s):  
F.J. Aoiz ◽  
L. Bañares ◽  
V.J. Herrero ◽  
V.Sáez Rábanos ◽  
K. Stark ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Cross Sections ◽  
Rate Constants ◽  
Energy Surface ◽  
Reaction Cross ◽  
Reaction Cross Sections
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