Bifurcation of reaction pathways: the set of valley ridge inflection points of a simple three-dimensional potential energy surface

1998 ◽  
Vol 100 (5-6) ◽  
pp. 285-299 ◽  
Author(s):  
Wolfgang Quapp ◽  
Michael Hirsch ◽  
Dietmar Heidrich
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Three Dimensional ◽  
Reaction Pathways ◽  
Inflection Points

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

Three-dimensional potential energy surface of Ar–CO

2015 ◽  
Vol 142 (2) ◽  
pp. 024314 ◽  
Author(s):  
Yoshihiro Sumiyoshi ◽  
Yasuki Endo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Three Dimensional

Three-dimensional potential energy surface of the Ar–OH(Πi2) complex

2006 ◽  
Vol 125 (12) ◽  
pp. 124307 ◽  
Author(s):  
Yoshihiro Sumiyoshi ◽  
Ippei Funahara ◽  
Kazuya Sato ◽  
Yasuhiro Ohshima ◽  
Yasuki Endo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Three Dimensional

Distribution of reaction products (theory). VII. D+ + H2 → DH + H+ using an ab initio potential-energy surface

1969 ◽  
Vol 47 (21) ◽  
pp. 4097-4099 ◽  
Author(s):  
I. G. Csizmadia ◽  
J. C. Polanyi ◽  
A. C. Roach ◽  
W. H. Wong
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Three Dimensional ◽  
Classical Trajectory ◽  
Reaction Products ◽  
Trajectory Calculation

A three-dimensional classical trajectory calculation has been made of the dynamics of the reaction D+ + H2 → DH + H+. In contrast to earlier trajectory studies the potential-energy surface was obtained ab initio, consequently the results have predictive interest.

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