Ab initio calculation of the ground (1A′) potential energy surface and theoretical rate constant for the Si+O2→SiO+O reaction

2003 ◽  
Vol 119 (8) ◽  
pp. 4237-4250 ◽  
Author(s):  
F. Dayou ◽  
A. Spielfiedel
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Rate Constant ◽  
Ab Initio Calculation ◽  
Energy Surface

scholarly journals Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface

2016 ◽  
Vol 18 (25) ◽  
pp. 16941-16949 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
C. Rangel ◽  
J. C. Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Saddle Point ◽  
Ab Initio ◽  
Rate Constant ◽  
Energy Surface ◽  
Entry And Exit ◽  
Analytical Potential

2D representation of the analytical potential energy surface. The saddle point and the complexes in the entry and exit channels are included.

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