Detailed quasiclassical dynamics of the F− + CH3Br reaction on an ab initio analytical potential energy surface

2021 ◽  
Vol 155 (12) ◽  
pp. 124301
Author(s):  
Viktor Tajti ◽  
Tibor Győri ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Analytical Potential

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.

Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations

2013 ◽  
Vol 117 (32) ◽  
pp. 7502-7522 ◽  
Author(s):  
Roberto Marquardt ◽  
Kenneth Sagui ◽  
Jingjing Zheng ◽  
Walter Thiel ◽  
David Luckhaus ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Electronic Ground State ◽  
Analytical Potential ◽  
High Level ◽  
Electronic Ground

Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster

2012 ◽  
Vol 136 (22) ◽  
pp. 224302 ◽  
Author(s):  
Patricia Barragán ◽  
Rita Prosmiti ◽  
Yimin Wang ◽  
Joel M. Bowman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Analytical Potential
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