scholarly journals Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3

2007 ◽  
Vol 39 (7) ◽  
pp. 422-430
Author(s):  
O. B. M. Teixeira ◽  
J. M. C. Marques ◽  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Many Body ◽  
Kinetics And Dynamics

Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface

2020 ◽  
Vol 22 (26) ◽  
pp. 14796-14810 ◽  
Author(s):  
C. Rangel ◽  
M. Garcia-Chamorro ◽  
J. C. Corchado ◽  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Ethane Molecule ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Oppenheimer Approximation ◽  
Hydrogen Abstraction Reaction

To describe the gas-phase hydrogen abstraction reaction between the hydroxyl radical and the ethane molecule, an analytical full-dimensional potential energy surface was developed within the Born–Oppenheimer approximation.

scholarly journals Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2

2007 ◽  
Vol 111 (7) ◽  
pp. 1172-1178 ◽  
Author(s):  
P. J. S. B. Caridade ◽  
L. A. Poveda ◽  
S. P. J. Rodrigues ◽  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Many Body
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